4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C25H31N3O3S2 — CID 41048074

About 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41048074) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 41048074
• Molecular Formula: C25H31N3O3S2
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C25H31N3O3S2/c1-4-13-28-22-16-18(2)19(3)17-23(22)32-25(28)26-24(29)20-9-11-21(12-10-20)33(30,31)27-14-7-5-6-8-15-27/h9-12,16-17H,4-8,13-15H2,1-3H3/b26-25-
• InChIKey: XVNWYBLFDBYGJV-QPLCGJKRSA-N
• XLogP: 5.04
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41048074) is 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is XVNWYBLFDBYGJV-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-4-13-28-22-16-18(2)19(3)17-23(22)32-25(28)26-24(29)20-9-11-21(12-10-20)33(30,31)27-14-7-5-6-8-15-27/h9-12,16-17H,4-8,13-15H2,1-3H3/b26-25-.

What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 485.68 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41048074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).