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

C24H21N5O4S — CID 25190521

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C=O)s1)n2CCC(N)=O
InChIInChI=1S/C24H21N5O4S/c1-28(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)26-24(29(19)12-11-21(25)31)27-22(32)20-10-8-17(14-30)34-20/h2-10,13-14H,11-12H2,1H3,(H2,25,31)(H,26,27,32)
InChIKeyKARRXYMCFAILBZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.31
Rot. Bonds8

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide (PubChem CID 25190521) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide
PubChem CID25190521
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C=O)s1)n2CCC(N)=O
InChIInChI=1S/C24H21N5O4S/c1-28(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)26-24(29(19)12-11-21(25)31)27-22(32)20-10-8-17(14-30)34-20/h2-10,13-14H,11-12H2,1H3,(H2,25,31)(H,26,27,32)
InChIKeyKARRXYMCFAILBZ-UHFFFAOYSA-N
XLogP3.31
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-formylthiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide (CID 25190521) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C=O)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide?
The InChIKey is KARRXYMCFAILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-28(23(33)15-5-3-2-4-6-15)16-7-9-19-18(13-16)26-24(29(19)12-11-21(25)31)27-22(32)20-10-8-17(14-30)34-20/h2-10,13-14H,11-12H2,1H3,(H2,25,31)(H,26,27,32).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-formylthiophene-2-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.31, 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-formylthiophene-2-carboxamide is sourced from PubChem (CID 25190521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).