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

C29H25N5O3S — CID 11341428

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C29H25N5O3S/c1-33(28(37)20-10-6-3-7-11-20)21-12-13-23-22(18-21)31-29(34(23)17-16-26(30)35)32-27(36)25-15-14-24(38-25)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyDWICUERZWRWRJK-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.17
Rot. Bonds8

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 11341428) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide
PubChem CID11341428
Molecular FormulaC29H25N5O3S
Molecular Weight523.62 g/mol
Exact Mass523.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O
InChIInChI=1S/C29H25N5O3S/c1-33(28(37)20-10-6-3-7-11-20)21-12-13-23-22(18-21)31-29(34(23)17-16-26(30)35)32-27(36)25-15-14-24(38-25)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36)
InChIKeyDWICUERZWRWRJK-UHFFFAOYSA-N
XLogP5.17
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-phenylthiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide (CID 11341428) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide?
The InChIKey is DWICUERZWRWRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-33(28(37)20-10-6-3-7-11-20)21-12-13-23-22(18-21)31-29(34(23)17-16-26(30)35)32-27(36)25-15-14-24(38-25)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H2,30,35)(H,31,32,36).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylthiophene-2-carboxamide is sourced from PubChem (CID 11341428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).