(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide

C31H36Cl2N4O2S — CID 58006972

About (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 58006972) has the molecular formula C31H36Cl2N4O2S and a molecular weight of 599.63 g/mol. Its IUPAC name is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 58006972
• Molecular Formula: C31H36Cl2N4O2S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 598.19
• IUPAC Name: (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1CC[C@@H](C(=O)N(C)C)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C31H36Cl2N4O2S/c1-7-23-16-17-24(28(38)35(5)6)36(23)29(39)26-25(18(2)3)37-27(19-8-12-21(32)13-9-19)31(4,34-30(37)40-26)20-10-14-22(33)15-11-20/h8-15,18,23-24,27H,7,16-17H2,1-6H3/t23-,24+,27-,31+/m1/s1
• InChIKey: KXWDKMJGUISCJZ-LVISKLAHSA-N
• XLogP: 7.09
• TPSA: 56.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide (CID 58006972) is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide is CC[C@@H]1CC[C@@H](C(=O)N(C)C)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is KXWDKMJGUISCJZ-LVISKLAHSA-N. The full InChI is InChI=1S/C31H36Cl2N4O2S/c1-7-23-16-17-24(28(38)35(5)6)36(23)29(39)26-25(18(2)3)37-27(19-8-12-21(32)13-9-19)31(4,34-30(37)40-26)20-10-14-22(33)15-11-20/h8-15,18,23-24,27H,7,16-17H2,1-6H3/t23-,24+,27-,31+/m1/s1.

What are the key properties of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58006972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).