4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C24H25ClN6O3S — CID 40615292

About 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40615292) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40615292
• Molecular Formula: C24H25ClN6O3S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N
• InChI: InChI=1S/C24H25ClN6O3S/c25-17-8-4-1-5-15(17)13-31(24(34)21-18(26)19(22(27)32)30-35-21)20(14-9-11-28-12-10-14)23(33)29-16-6-2-3-7-16/h1,4-5,8-12,16,20H,2-3,6-7,13,26H2,(H2,27,32)(H,29,33)/t20-/m1/s1
• InChIKey: OFLJEBPUTATRIC-HXUWFJFHSA-N
• XLogP: 3.32
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40615292) is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N.

What is the InChIKey of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is OFLJEBPUTATRIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c25-17-8-4-1-5-15(17)13-31(24(34)21-18(26)19(22(27)32)30-35-21)20(14-9-11-28-12-10-14)23(33)29-16-6-2-3-7-16/h1,4-5,8-12,16,20H,2-3,6-7,13,26H2,(H2,27,32)(H,29,33)/t20-/m1/s1.

What are the key properties of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 513.02 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40615292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).