2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide

C27H36ClN5O3S — CID 59534425

About 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide (PubChem CID 59534425) has the molecular formula C27H36ClN5O3S and a molecular weight of 546.14 g/mol. Its IUPAC name is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide
• PubChem CID: 59534425
• Molecular Formula: C27H36ClN5O3S
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide
• SMILES: CCCc1nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)sc1C(=O)N(C)C
• InChI: InChI=1S/C27H36ClN5O3S/c1-5-6-21-24(26(36)31(3)4)37-27(29-21)30-25(35)22-9-10-23(34)33(22)19-11-13-32(14-12-19)16-18-7-8-20(28)17(2)15-18/h7-8,15,19,22H,5-6,9-14,16H2,1-4H3,(H,29,30,35)/t22-/m1/s1
• InChIKey: CPXAUXKPDKIDPT-JOCHJYFZSA-N
• XLogP: 4.35
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide (CID 59534425) is 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide is CCCc1nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)sc1C(=O)N(C)C.

What is the InChIKey of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide?

The InChIKey is CPXAUXKPDKIDPT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36ClN5O3S/c1-5-6-21-24(26(36)31(3)4)37-27(29-21)30-25(35)22-9-10-23(34)33(22)19-11-13-32(14-12-19)16-18-7-8-20(28)17(2)15-18/h7-8,15,19,22H,5-6,9-14,16H2,1-4H3,(H,29,30,35)/t22-/m1/s1.

What are the key properties of 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide?

2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide has a molecular weight of 546.14 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carbonyl]amino]-N,N-dimethyl-4-propyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).