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

C28H23FN6O3S — CID 90731498

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

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 90731498) 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-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
• PubChem CID: 90731498
• Molecular Formula: C28H23FN6O3S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide
• SMILES: NC(=O)CCn1c(NC(=O)c2ccc(-c3ccc(F)nc3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C28H23FN6O3S/c29-25-11-6-18(15-32-25)23-9-10-24(39-23)27(38)34-28-33-20-14-19(7-8-21(20)35(28)13-12-26(30)37)31-16-22(36)17-4-2-1-3-5-17/h1-11,14-15,31H,12-13,16H2,(H2,30,37)(H,33,34,38)
• InChIKey: FAFDYOXNNCYEEQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide (CID 90731498) is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide is NC(=O)CCn1c(NC(=O)c2ccc(-c3ccc(F)nc3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.

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

The InChIKey is FAFDYOXNNCYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c29-25-11-6-18(15-32-25)23-9-10-24(39-23)27(38)34-28-33-20-14-19(7-8-21(20)35(28)13-12-26(30)37)31-16-22(36)17-4-2-1-3-5-17/h1-11,14-15,31H,12-13,16H2,(H2,30,37)(H,33,34,38).

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

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(6-fluoro-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 90731498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).