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

C22H25FN4O4S2 — CID 71579739

IUPAC(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
SMILESCCS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(F)s3)cnc2c1
InChIInChI=1S/C22H25FN4O4S2/c1-2-33(30,31)15-8-9-16-17(11-15)25-13-27(21(16)29)18(10-14-6-4-3-5-7-14)20(28)26-22-24-12-19(23)32-22/h8-9,11-14,18H,2-7,10H2,1H3,(H,24,26,28)/t18-/m0/s1
InChIKeyOQCSYLTZRATPKD-SFHVURJKSA-N
MW492.60 g/mol
LogP3.94
Rot. Bonds7

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

(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide (PubChem CID 71579739) has the molecular formula C22H25FN4O4S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
PubChem CID71579739
Molecular FormulaC22H25FN4O4S2
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Name(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide
SMILESCCS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(F)s3)cnc2c1
InChIInChI=1S/C22H25FN4O4S2/c1-2-33(30,31)15-8-9-16-17(11-15)25-13-27(21(16)29)18(10-14-6-4-3-5-7-14)20(28)26-22-24-12-19(23)32-22/h8-9,11-14,18H,2-7,10H2,1H3,(H,24,26,28)/t18-/m0/s1
InChIKeyOQCSYLTZRATPKD-SFHVURJKSA-N
XLogP3.94
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide (CID 71579739) is (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide is CCS(=O)(=O)c1ccc2c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3ncc(F)s3)cnc2c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide?
The InChIKey is OQCSYLTZRATPKD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN4O4S2/c1-2-33(30,31)15-8-9-16-17(11-15)25-13-27(21(16)29)18(10-14-6-4-3-5-7-14)20(28)26-22-24-12-19(23)32-22/h8-9,11-14,18H,2-7,10H2,1H3,(H,24,26,28)/t18-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide has a molecular weight of 492.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-(7-ethylsulfonyl-4-oxoquinazolin-3-yl)-N-(5-fluoro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).