3679-1338 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

3679-1338 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
3679-1338 Screening compound: (5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3679-1338
(5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3679-1338

Molecular Formula

C20H18ClN3O3S (C20 H18 ClN3 O3 S)

Compound Name

(5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-1-(4-chlorophenyl)-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

O=C(/C(/C(N1c(cc2)ccc2Cl)=O)=C\c2ccc(N3CCCCC3)o2)NC1=S

InChI

InChI=1S/C20H18ClN3O3S/c21-13-4-6-14(7-5-13)24-19(26)16(18(25)22-20(24)28)12-15-8-9-17(27-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,22,25,28)

InChI Key

LTZBEQQSTLXAJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624161

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.749

Distribution Coefficient, logD

3.363

Water Solubility, LogSw

-4.41

Polar Surface Area

52.130

Acid Dissociation Constant (pKa)

7.24

Base Dissociation Constant (pKb)

-2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3679-1338 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3679-1338 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3679-1338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3679-1338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3679-1338
  • 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 3679-1338 available by request