N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride

C28H30ClN5O4S — CID 163225066

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride (PubChem CID 163225066) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride
• PubChem CID: 163225066
• Molecular Formula: C28H30ClN5O4S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1csc(CNC(=O)C23CCC(CC2)N3C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C28H29N5O4S.ClH/c29-25(30)19-14-23(38-17-19)15-32-27(36)28-12-10-20(11-13-28)33(28)24(34)16-31-26(35)18-6-8-22(9-7-18)37-21-4-2-1-3-5-21;/h1-9,14,17,20H,10-13,15-16H2,(H3,29,30)(H,31,35)(H,32,36);1H
• InChIKey: NLNSQRQEJUCHQV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride?

The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride (CID 163225066) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride?

The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1csc(CNC(=O)C23CCC(CC2)N3C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride?

The InChIKey is NLNSQRQEJUCHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S.ClH/c29-25(30)19-14-23(38-17-19)15-32-27(36)28-12-10-20(11-13-28)33(28)24(34)16-31-26(35)18-6-8-22(9-7-18)37-21-4-2-1-3-5-21;/h1-9,14,17,20H,10-13,15-16H2,(H3,29,30)(H,31,35)(H,32,36);1H.

What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride?

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride has a molecular weight of 568.10 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride is sourced from PubChem (CID 163225066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).