(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide

C25H29ClN4O4S2 — CID 71579738

IUPAC(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C25H29ClN4O4S2/c26-22-14-27-25(35-22)29-23(31)21(12-16-6-2-1-3-7-16)30-15-28-20-13-18(10-11-19(20)24(30)32)36(33,34)17-8-4-5-9-17/h10-11,13-17,21H,1-9,12H2,(H,27,29,31)/t21-/m0/s1
InChIKeyWGLFNEOQPYULNY-NRFANRHFSA-N
MW549.12 g/mol
LogP5.37
Rot. Bonds7

About (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide

(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide (PubChem CID 71579738) has the molecular formula C25H29ClN4O4S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide
PubChem CID71579738
Molecular FormulaC25H29ClN4O4S2
Molecular Weight549.12 g/mol
Exact Mass548.13
IUPAC Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O
InChIInChI=1S/C25H29ClN4O4S2/c26-22-14-27-25(35-22)29-23(31)21(12-16-6-2-1-3-7-16)30-15-28-20-13-18(10-11-19(20)24(30)32)36(33,34)17-8-4-5-9-17/h10-11,13-17,21H,1-9,12H2,(H,27,29,31)/t21-/m0/s1
InChIKeyWGLFNEOQPYULNY-NRFANRHFSA-N
XLogP5.37
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.12
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 57461474
3-[1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
CID 57461532
(2s)-3-Cyclohexyl-2-(6-Fluoro-4-Oxoquinazolin-3(4h)-Yl)-N-(1,3-Thiazol-2-Yl)propanamide
CID 71295771
(2S)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579556
(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579559
3-[(2S)-1-[(5-chloro-1,3-thiazol-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methyl-4-oxoquinazoline-7-carboxamide
CID 71579645
(2S)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
CID 71579646
(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
CID 71579739
(2S)-3-cyclohexyl-2-(4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 24745328
2-(6-chloro-4-oxoquinazolin-3-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 24745820
(2S)-3-cyclohexyl-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579464
(2S)-3-cyclohexyl-2-(6-methyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579644

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide (CID 71579738) is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide is O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cnc2cc(S(=O)(=O)C3CCCC3)ccc2c1=O.
What is the InChIKey of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide?
The InChIKey is WGLFNEOQPYULNY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29ClN4O4S2/c26-22-14-27-25(35-22)29-23(31)21(12-16-6-2-1-3-7-16)30-15-28-20-13-18(10-11-19(20)24(30)32)36(33,34)17-8-4-5-9-17/h10-11,13-17,21H,1-9,12H2,(H,27,29,31)/t21-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide?
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide has a molecular weight of 549.12 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 71579738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).