N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

C22H27N7O5S3 — CID 3868364

About N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide (PubChem CID 3868364) has the molecular formula C22H27N7O5S3 and a molecular weight of 565.70 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• PubChem CID: 3868364
• Molecular Formula: C22H27N7O5S3
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• SMILES: Cc1nc(C(=O)N2CCC(NS(=O)(=O)c3cn(C)cn3)CC2C(=O)NC(Cc2cccs2)C(N)=O)cs1
• InChI: InChI=1S/C22H27N7O5S3/c1-13-25-17(11-36-13)22(32)29-6-5-14(27-37(33,34)19-10-28(2)12-24-19)8-18(29)21(31)26-16(20(23)30)9-15-4-3-7-35-15/h3-4,7,10-12,14,16,18,27H,5-6,8-9H2,1-2H3,(H2,23,30)(H,26,31)
• InChIKey: BEEFBOUYFWYXOC-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 169.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide (CID 3868364) is N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide is Cc1nc(C(=O)N2CCC(NS(=O)(=O)c3cn(C)cn3)CC2C(=O)NC(Cc2cccs2)C(N)=O)cs1.

What is the InChIKey of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

The InChIKey is BEEFBOUYFWYXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5S3/c1-13-25-17(11-36-13)22(32)29-6-5-14(27-37(33,34)19-10-28(2)12-24-19)8-18(29)21(31)26-16(20(23)30)9-15-4-3-7-35-15/h3-4,7,10-12,14,16,18,27H,5-6,8-9H2,1-2H3,(H2,23,30)(H,26,31).

What are the key properties of N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide?

N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-4-[(1-methylimidazol-4-yl)sulfonylamino]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 3868364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).