N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide

C28H25N7O3S — CID 25169252

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
InChIInChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)/b9-7+
InChIKeyCQYAVXIHIFJOCO-VQHVLOKHSA-N
MW539.62 g/mol
LogP4.40
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide (PubChem CID 25169252) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide
PubChem CID25169252
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
InChIInChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)/b9-7+
InChIKeyCQYAVXIHIFJOCO-VQHVLOKHSA-N
XLogP4.40
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide (CID 25169252) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?
The InChIKey is CQYAVXIHIFJOCO-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-34(27(38)19-5-3-2-4-6-19)20-8-11-23-22(15-20)32-28(35(23)14-13-25(29)36)33-26(37)24-12-10-21(39-24)9-7-18-16-30-31-17-18/h2-12,15-17H,13-14H2,1H3,(H2,29,36)(H,30,31)(H,32,33,37)/b9-7+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(1H-pyrazol-4-yl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25169252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).