3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride

C28H33ClN4O3S — CID 67177436

About 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride

3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (PubChem CID 67177436) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• PubChem CID: 67177436
• Molecular Formula: C28H33ClN4O3S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride
• SMILES: Cl.O=C(OCCCN(Cc1ccccc1)Cc1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C28H32N4O3S.ClH/c33-27-29-25-11-4-5-12-26(25)32(27)23-13-16-31(17-14-23)28(34)35-18-7-15-30(21-24-10-6-19-36-24)20-22-8-2-1-3-9-22;/h1-6,8-12,19,23H,7,13-18,20-21H2,(H,29,33);1H
• InChIKey: MZGUVKDLKHVKBK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 70.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride?

The IUPAC name of 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride (CID 67177436) is 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride.

What is the SMILES notation for 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride?

The canonical SMILES for 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride is Cl.O=C(OCCCN(Cc1ccccc1)Cc1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride?

The InChIKey is MZGUVKDLKHVKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.ClH/c33-27-29-25-11-4-5-12-26(25)32(27)23-13-16-31(17-14-23)28(34)35-18-7-15-30(21-24-10-6-19-36-24)20-22-8-2-1-3-9-22;/h1-6,8-12,19,23H,7,13-18,20-21H2,(H,29,33);1H.

What are the key properties of 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride?

3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 541.12 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(thiophen-2-ylmethyl)amino]propyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67177436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).