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

C21H24N4O4S2 — CID 71579559

IUPAC(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3nccs3)cnc2c1
InChIInChI=1S/C21H24N4O4S2/c1-31(28,29)15-7-8-16-17(12-15)23-13-25(20(16)27)18(11-14-5-3-2-4-6-14)19(26)24-21-22-9-10-30-21/h7-10,12-14,18H,2-6,11H2,1H3,(H,22,24,26)
InChIKeyMOLZLBZIBIWKJC-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.41
Rot. Bonds6

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

(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 71579559) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID71579559
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3nccs3)cnc2c1
InChIInChI=1S/C21H24N4O4S2/c1-31(28,29)15-7-8-16-17(12-15)23-13-25(20(16)27)18(11-14-5-3-2-4-6-14)19(26)24-21-22-9-10-30-21/h7-10,12-14,18H,2-6,11H2,1H3,(H,22,24,26)
InChIKeyMOLZLBZIBIWKJC-UHFFFAOYSA-N
XLogP3.41
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.41
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-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 71579559) is (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is CS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3nccs3)cnc2c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is MOLZLBZIBIWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-31(28,29)15-7-8-16-17(12-15)23-13-25(20(16)27)18(11-14-5-3-2-4-6-14)19(26)24-21-22-9-10-30-21/h7-10,12-14,18H,2-6,11H2,1H3,(H,22,24,26).
What are the key properties of (2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 460.58 g/mol, XLogP of 3.41, 6 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-methylsulfonyl-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71579559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).