N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C27H29N7O2S — CID 44573424

IUPACN-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCN(Cc1cccnc1)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIInChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)
InChIKeyPLHLUTRXYOYAMQ-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.54
Rot. Bonds9

About N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 44573424) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID44573424
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCN(Cc1cccnc1)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIInChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35)
InChIKeyPLHLUTRXYOYAMQ-UHFFFAOYSA-N
XLogP4.54
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 44573424) is N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CN(Cc1cccnc1)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is PLHLUTRXYOYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-27(2,36)17-34-22-7-6-18(15-33(3)16-19-5-4-10-28-12-19)11-21(22)31-26(34)32-25(35)24-9-8-23(37-24)20-13-29-30-14-20/h4-14,36H,15-17H2,1-3H3,(H,29,30)(H,31,32,35).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).