N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H26N6O5S2 — CID 91084715

About N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 91084715) has the molecular formula C27H26N6O5S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 91084715
• Molecular Formula: C27H26N6O5S2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.14
• IUPAC Name: N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: CS(=O)(=O)CNCCn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C27H26N6O5S2/c1-40(36,37)17-28-11-12-33-21-8-7-19(30-14-22(34)18-5-3-2-4-6-18)13-20(21)31-27(33)32-26(35)25-10-9-24(39-25)23-15-29-16-38-23/h2-10,13,15-16,28,30H,11-12,14,17H2,1H3,(H,31,32,35)
• InChIKey: SIMGEXBLEIRYCH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 148.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 91084715) is N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CS(=O)(=O)CNCCn1c(NC(=O)c2ccc(-c3cnco3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.

What is the InChIKey of N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is SIMGEXBLEIRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S2/c1-40(36,37)17-28-11-12-33-21-8-7-19(30-14-22(34)18-5-3-2-4-6-18)13-20(21)31-27(33)32-26(35)25-10-9-24(39-25)23-15-29-16-38-23/h2-10,13,15-16,28,30H,11-12,14,17H2,1H3,(H,31,32,35).

What are the key properties of N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(methylsulfonylmethylamino)ethyl]-5-(phenacylamino)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91084715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).