K953-0690 Screening compound: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propan-1-one

K953-0690 Screening compound: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propan-1-one
K953-0690 Screening compound: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K953-0690
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K953-0690

Molecular Formula

C21H22ClN3O2S (C21 H22 ClN3 O2 S)

Compound Name

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propan-1-one

IUPAC name

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-sulfanylidene-23-dihydro-13-benzoxazol-3-yl)propan-1-one

SMILES

Cc(ccc(Cl)c1)c1N(CC1)CCN1C(CCN(c(cccc1)c1O1)C1=S)=O

InChI

InChI=1S/C21H22ClN3O2S/c1-15-6-7-16(22)14-18(15)23-10-12-24(13-11-23)20(26)8-9-25-17-4-2-3-5-19(17)27-21(25)28/h2-7,14H,8-13H2,1H3

InChI Key

ZDGITRBUEXIMIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15115519

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.366

Distribution Coefficient, logD

4.366

Water Solubility, LogSw

-4.63

Polar Surface Area

29.205

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

3.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K953-0690 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K953-0690 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K953-0690?
Check Price and Availability of K953-0690, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K953-0690 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K953-0690
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K953-0690
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K953-0690 available by request