N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C27H26N6O3S — CID 91174971

IUPACN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C27H26N6O3S/c1-27(2,36)16-33-21-9-8-19(28-15-22(34)17-6-4-3-5-7-17)12-20(21)31-26(33)32-25(35)24-11-10-23(37-24)18-13-29-30-14-18/h3-14,28,36H,15-16H2,1-2H3,(H,29,30)(H,31,32,35)
InChIKeyGCBRIJBMLZTKIJ-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.81
Rot. Bonds9

About N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 91174971) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
PubChem CID91174971
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC NameN-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
InChIInChI=1S/C27H26N6O3S/c1-27(2,36)16-33-21-9-8-19(28-15-22(34)17-6-4-3-5-7-17)12-20(21)31-26(33)32-25(35)24-11-10-23(37-24)18-13-29-30-14-18/h3-14,28,36H,15-16H2,1-2H3,(H,29,30)(H,31,32,35)
InChIKeyGCBRIJBMLZTKIJ-UHFFFAOYSA-N
XLogP4.81
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 91201943
N-[1-(2-hydroxy-2-methylpropyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 44573502
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide
CID 91131728
2-(2-fluoro-4-pyridinyl)-N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-1,3-thiazole-5-carboxamide
CID 91534865
N-[1-[(2S)-2-methoxy-2-phenylethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 90819537
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
CID 90731498
5-(2-methyl-1,3-oxazol-5-yl)-N-[1-(2-oxoethyl)-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 91156914
N-[5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 44573503
N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 91280683
N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 91084715
N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-hydroxyethyl)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 143094243
N-[5-ethyl-3-(3-hydroxy-3-methylbutyl)-6,7-dioxo-8H-imidazo[4,5-g]quinoxalin-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 71768924

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 91174971) is N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.
What is the InChIKey of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is GCBRIJBMLZTKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-27(2,36)16-33-21-9-8-19(28-15-22(34)17-6-4-3-5-7-17)12-20(21)31-26(33)32-25(35)24-11-10-23(37-24)18-13-29-30-14-18/h3-14,28,36H,15-16H2,1-2H3,(H,29,30)(H,31,32,35).
What are the key properties of N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide?
N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-methylpropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91174971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).