N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C35H33N5O2S2 — CID 25189663

About N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 25189663) has the molecular formula C35H33N5O2S2 and a molecular weight of 619.82 g/mol. Its IUPAC name is N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• PubChem CID: 25189663
• Molecular Formula: C35H33N5O2S2
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.21
• IUPAC Name: N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• SMILES: Cc1nc(C(=O)N(Cc2ccccc2)C(CCc2ccccc2)CNC(=O)c2c(C)nc3sccn23)c(-c2ccccc2)s1
• InChI: InChI=1S/C35H33N5O2S2/c1-24-31(39-20-21-43-35(39)37-24)33(41)36-22-29(19-18-26-12-6-3-7-13-26)40(23-27-14-8-4-9-15-27)34(42)30-32(44-25(2)38-30)28-16-10-5-11-17-28/h3-17,20-21,29H,18-19,22-23H2,1-2H3,(H,36,41)
• InChIKey: NHOWHTQOAGYADS-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The IUPAC name of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 25189663) is N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The canonical SMILES for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1nc(C(=O)N(Cc2ccccc2)C(CCc2ccccc2)CNC(=O)c2c(C)nc3sccn23)c(-c2ccccc2)s1.

What is the InChIKey of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

The InChIKey is NHOWHTQOAGYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2S2/c1-24-31(39-20-21-43-35(39)37-24)33(41)36-22-29(19-18-26-12-6-3-7-13-26)40(23-27-14-8-4-9-15-27)34(42)30-32(44-25(2)38-30)28-16-10-5-11-17-28/h3-17,20-21,29H,18-19,22-23H2,1-2H3,(H,36,41).

What are the key properties of N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?

N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 619.82 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-4-phenylbutyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 25189663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).