N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C27H36N6O2S — CID 44573468

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 44573468) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 44573468
• Molecular Formula: C27H36N6O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: C[C@H](N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
• InChI: InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m0/s1
• InChIKey: KWVOXKDNAQPLPP-KRWDZBQOSA-N
• XLogP: 5.38
• TPSA: 99.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573468) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is C[C@H](N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C.

What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is KWVOXKDNAQPLPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-17(26(2,3)4)32(7)15-18-8-9-21-20(12-18)30-25(33(21)16-27(5,6)35)31-24(34)23-11-10-22(36-23)19-13-28-29-14-19/h8-14,17,35H,15-16H2,1-7H3,(H,28,29)(H,30,31,34)/t17-/m0/s1.

What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 508.69 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).