N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C27H29N5O3S — CID 57401876

About N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 57401876) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
• PubChem CID: 57401876
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
• SMILES: CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1
• InChI: InChI=1S/C27H29N5O3S/c1-2-31-13-15-32(16-14-31)27(35)19-7-5-18(6-8-19)11-12-28-26(34)20-9-10-21(33)24-23(20)29-25(30-24)22-4-3-17-36-22/h3-10,17,33H,2,11-16H2,1H3,(H,28,34)(H,29,30)
• InChIKey: QDFXOCRBJHKAQV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 101.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 57401876) is N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is CCN1CCN(C(=O)c2ccc(CCNC(=O)c3ccc(O)c4[nH]c(-c5cccs5)nc34)cc2)CC1.

What is the InChIKey of N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?

The InChIKey is QDFXOCRBJHKAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-2-31-13-15-32(16-14-31)27(35)19-7-5-18(6-8-19)11-12-28-26(34)20-9-10-21(33)24-23(20)29-25(30-24)22-4-3-17-36-22/h3-10,17,33H,2,11-16H2,1H3,(H,28,34)(H,29,30).

What are the key properties of N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?

N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-ethylpiperazine-1-carbonyl)phenyl]ethyl]-7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).