1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C21H25N5O4S2 — CID 24562992

About 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 24562992) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 24562992
• Molecular Formula: C21H25N5O4S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.13
• IUPAC Name: 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: CCc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)sc2c1
• InChI: InChI=1S/C21H25N5O4S2/c1-3-13-4-5-16-18(10-13)31-21(23-16)24-20(28)14-6-8-26(9-7-14)32(29,30)15-11-17(19(22)27)25(2)12-15/h4-5,10-12,14H,3,6-9H2,1-2H3,(H2,22,27)(H,23,24,28)
• InChIKey: YYTKFRVKHGECTL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 24562992) is 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is CCc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)sc2c1.

What is the InChIKey of 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is YYTKFRVKHGECTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-3-13-4-5-16-18(10-13)31-21(23-16)24-20(28)14-6-8-26(9-7-14)32(29,30)15-11-17(19(22)27)25(2)12-15/h4-5,10-12,14H,3,6-9H2,1-2H3,(H2,22,27)(H,23,24,28).

What are the key properties of 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24562992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).