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

C29H34Cl2N4OS — CID 68804600

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

(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 68804600) has the molecular formula C29H34Cl2N4OS and a molecular weight of 557.59 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 68804600
• Molecular Formula: C29H34Cl2N4OS
• Molecular Weight: 557.59 g/mol
• Exact Mass: 556.18
• IUPAC Name: (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CCN(C)C1
• InChI: InChI=1S/C29H34Cl2N4OS/c1-6-34(23-15-16-33(5)17-23)27(36)25-24(18(2)3)35-26(19-7-11-21(30)12-8-19)29(4,32-28(35)37-25)20-9-13-22(31)14-10-20/h7-14,18,23,26H,6,15-17H2,1-5H3/t23?,26-,29+/m1/s1
• InChIKey: ABAIDMZRYQQXKJ-SNKSJWJNSA-N
• XLogP: 6.79
• TPSA: 39.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 68804600) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.

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

The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)C1CCN(C)C1.

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

The InChIKey is ABAIDMZRYQQXKJ-SNKSJWJNSA-N. The full InChI is InChI=1S/C29H34Cl2N4OS/c1-6-34(23-15-16-33(5)17-23)27(36)25-24(18(2)3)35-26(19-7-11-21(30)12-8-19)29(4,32-28(35)37-25)20-9-13-22(31)14-10-20/h7-14,18,23,26H,6,15-17H2,1-5H3/t23?,26-,29+/m1/s1.

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

(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 68804600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).