4159-0018 Screening compound: 3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

4159-0018 Screening compound: 3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
4159-0018 Screening compound: 3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4159-0018
3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-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

4159-0018

Molecular Formula

C20H28N2O5S (C20 H28 N2 O5 S)

Compound Name

3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

IUPAC name

3-methyl-8-[(3-methylbutoxy)methyl]-3-{2-[(prop-2-en-1-yl)amino]-13-thiazol-4-yl}-27-dioxaspiro[4.4]nonane-16-dione

SMILES

CC(C)CCOCC(CC1(CC(C)(c2csc(NCC=C)n2)O2)C2=O)OC1=O

InChI

InChI=1S/C20H28N2O5S/c1-5-7-21-18-22-15(11-28-18)19(4)12-20(17(24)27-19)9-14(26-16(20)23)10-25-8-6-13(2)3/h5,11,13-14H,1,6-10,12H2,2-4H3,(H,21,22)

InChI Key

ZODBUEYXUFSRTI-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.617

Distribution Coefficient, logD

3.617

Water Solubility, LogSw

-3.80

Polar Surface Area

70.905

Acid Dissociation Constant (pKa)

16.86

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

65.00

References: we are preparing a list of scientific research reports with 4159-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4159-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4159-0018
  • 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 4159-0018 available by request