[(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C31H35ClN4O3S — CID 58006768

About [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 58006768) has the molecular formula C31H35ClN4O3S and a molecular weight of 579.17 g/mol. Its IUPAC name is [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
• PubChem CID: 58006768
• Molecular Formula: C31H35ClN4O3S
• Molecular Weight: 579.17 g/mol
• Exact Mass: 578.21
• IUPAC Name: [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
• SMILES: CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccccc3)N21
• InChI: InChI=1S/C31H35ClN4O3S/c1-20(2)25-26(29(38)35-15-7-10-24(35)28(37)34-16-18-39-19-17-34)40-30-33-31(3,22-11-13-23(32)14-12-22)27(36(25)30)21-8-5-4-6-9-21/h4-6,8-9,11-14,20,24,27H,7,10,15-19H2,1-3H3/t24-,27?,31?/m0/s1
• InChIKey: JHRYKQHDJJXYIN-OABBIGCMSA-N
• XLogP: 5.43
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 58006768) is [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is CC(C)C1=C(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccccc3)N21.

What is the InChIKey of [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?

The InChIKey is JHRYKQHDJJXYIN-OABBIGCMSA-N. The full InChI is InChI=1S/C31H35ClN4O3S/c1-20(2)25-26(29(38)35-15-7-10-24(35)28(37)34-16-18-39-19-17-34)40-30-33-31(3,22-11-13-23(32)14-12-22)27(36(25)30)21-8-5-4-6-9-21/h4-6,8-9,11-14,20,24,27H,7,10,15-19H2,1-3H3/t24-,27?,31?/m0/s1.

What are the key properties of [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?

[(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 579.17 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[6-(4-chlorophenyl)-6-methyl-5-phenyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58006768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).