N-[5-[[[(2R)-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 44573467

IUPACN-[5-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESC[C@@H](N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIInChI=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-/m1/s1
InChIKeyKWVOXKDNAQPLPP-QGZVFWFLSA-N
MW508.69 g/mol
LogP5.38
Rot. Bonds8

About N-[5-[[[(2R)-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-[[[(2R)-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 44573467) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[5-[[[(2R)-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 NameN-[5-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID44573467
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC NameN-[5-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESC[C@@H](N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIInChI=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-/m1/s1
InChIKeyKWVOXKDNAQPLPP-QGZVFWFLSA-N
XLogP5.38
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2R)-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-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573467) is N-[5-[[[(2R)-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-[[[(2R)-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-[[[(2R)-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-[[[(2R)-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-QGZVFWFLSA-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-/m1/s1.
What are the key properties of N-[5-[[[(2R)-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-[[[(2R)-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-[[[(2R)-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 44573467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).