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

C30H27N5O3S — CID 91131728

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

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide (PubChem CID 91131728) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide
• PubChem CID: 91131728
• Molecular Formula: C30H27N5O3S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide
• SMILES: Cc1cccc(-c2ccc(C(=O)Nc3nc4cc(NCC(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1
• InChI: InChI=1S/C30H27N5O3S/c1-19-6-5-9-21(16-19)26-12-13-27(39-26)29(38)34-30-33-23-17-22(10-11-24(23)35(30)15-14-28(31)37)32-18-25(36)20-7-3-2-4-8-20/h2-13,16-17,32H,14-15,18H2,1H3,(H2,31,37)(H,33,34,38)
• InChIKey: FRFUZTJJYXYKRH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide (CID 91131728) is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide is Cc1cccc(-c2ccc(C(=O)Nc3nc4cc(NCC(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1.

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

The InChIKey is FRFUZTJJYXYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S/c1-19-6-5-9-21(16-19)26-12-13-27(39-26)29(38)34-30-33-23-17-22(10-11-24(23)35(30)15-14-28(31)37)32-18-25(36)20-7-3-2-4-8-20/h2-13,16-17,32H,14-15,18H2,1H3,(H2,31,37)(H,33,34,38).

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

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide has a molecular weight of 537.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(3-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 91131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).