N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 25190543) has the molecular formula C28H23FN6O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
PubChem CID	25190543
Molecular Formula	C28H23FN6O3S
Molecular Weight	542.60 g/mol
Exact Mass	542.15
IUPAC Name	N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
SMILES	CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O
InChI	InChI=1S/C28H23FN6O3S/c1-34(27(38)17-5-3-2-4-6-17)19-8-9-21-20(15-19)32-28(35(21)14-13-25(30)36)33-26(37)23-11-10-22(39-23)18-7-12-24(29)31-16-18/h2-12,15-16H,13-14H2,1H3,(H2,30,36)(H,32,33,37)
InChIKey	IWXOBLGVEGPHBJ-UHFFFAOYSA-N
XLogP	4.70
TPSA	123.21 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide (CID 25190543) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide?

The InChIKey is IWXOBLGVEGPHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c1-34(27(38)17-5-3-2-4-6-17)19-8-9-21-20(15-19)32-28(35(21)14-13-25(30)36)33-26(37)23-11-10-22(39-23)18-7-12-24(29)31-16-18/h2-12,15-16H,13-14H2,1H3,(H2,30,36)(H,32,33,37).

What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide?

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.70, 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-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 25190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).