N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide

C27H28N6O3S — CID 25190536

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O
InChIInChI=1S/C27H28N6O3S/c1-31(26(36)18-7-3-2-4-8-18)19-9-10-21-20(17-19)29-27(33(21)16-13-23(28)34)30-25(35)22-11-12-24(37-22)32-14-5-6-15-32/h2-4,7-12,17H,5-6,13-16H2,1H3,(H2,28,34)(H,29,30,35)
InChIKeyOWIJSXBEEDGYSD-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.10
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide (PubChem CID 25190536) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
PubChem CID25190536
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O
InChIInChI=1S/C27H28N6O3S/c1-31(26(36)18-7-3-2-4-8-18)19-9-10-21-20(17-19)29-27(33(21)16-13-23(28)34)30-25(35)22-11-12-24(37-22)32-14-5-6-15-32/h2-4,7-12,17H,5-6,13-16H2,1H3,(H2,28,34)(H,29,30,35)
InChIKeyOWIJSXBEEDGYSD-UHFFFAOYSA-N
XLogP4.10
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-pyrrolidin-1-ylthiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide (CID 25190536) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
The InChIKey is OWIJSXBEEDGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-31(26(36)18-7-3-2-4-8-18)19-9-10-21-20(17-19)29-27(33(21)16-13-23(28)34)30-25(35)22-11-12-24(37-22)32-14-5-6-15-32/h2-4,7-12,17H,5-6,13-16H2,1H3,(H2,28,34)(H,29,30,35).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-pyrrolidin-1-ylthiophene-2-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 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-pyrrolidin-1-ylthiophene-2-carboxamide is sourced from PubChem (CID 25190536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).