N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide

C21H23ClN4O5S2 — CID 57461474

About N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide (PubChem CID 57461474) has the molecular formula C21H23ClN4O5S2 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• PubChem CID: 57461474
• Molecular Formula: C21H23ClN4O5S2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.08
• IUPAC Name: N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• SMILES: CS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)c(=O)[nH]c2c1
• InChI: InChI=1S/C21H23ClN4O5S2/c1-33(30,31)13-7-8-14-15(10-13)24-21(29)26(19(14)28)16(9-12-5-3-2-4-6-12)18(27)25-20-23-11-17(22)32-20/h7-8,10-12,16H,2-6,9H2,1H3,(H,24,29)(H,23,25,27)
• InChIKey: KCUYNWOBILFRDZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 130.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide (CID 57461474) is N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide is CS(=O)(=O)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ncc(Cl)s3)c(=O)[nH]c2c1.

What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The InChIKey is KCUYNWOBILFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S2/c1-33(30,31)13-7-8-14-15(10-13)24-21(29)26(19(14)28)16(9-12-5-3-2-4-6-12)18(27)25-20-23-11-17(22)32-20/h7-8,10-12,16H,2-6,9H2,1H3,(H,24,29)(H,23,25,27).

What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide has a molecular weight of 511.03 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 57461474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).