N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C35H43N5O2S — CID 23108022

About N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23108022) has the molecular formula C35H43N5O2S and a molecular weight of 597.83 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 23108022
• Molecular Formula: C35H43N5O2S
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.31
• IUPAC Name: N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(/C=N/NC(=O)c2c(NC(=O)c3cccc(CN4CCC(N5CCCCC5)CC4)c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C35H43N5O2S/c1-25-12-14-26(15-13-25)23-36-38-34(42)32-30-10-3-4-11-31(30)43-35(32)37-33(41)28-9-7-8-27(22-28)24-39-20-16-29(17-21-39)40-18-5-2-6-19-40/h7-9,12-15,22-23,29H,2-6,10-11,16-21,24H2,1H3,(H,37,41)(H,38,42)/b36-23+
• InChIKey: CHOYJJIRJAFZFW-GOJREDGKSA-N
• XLogP: 6.40
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23108022) is N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(/C=N/NC(=O)c2c(NC(=O)c3cccc(CN4CCC(N5CCCCC5)CC4)c3)sc3c2CCCC3)cc1.

What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CHOYJJIRJAFZFW-GOJREDGKSA-N. The full InChI is InChI=1S/C35H43N5O2S/c1-25-12-14-26(15-13-25)23-36-38-34(42)32-30-10-3-4-11-31(30)43-35(32)37-33(41)28-9-7-8-27(22-28)24-39-20-16-29(17-21-39)40-18-5-2-6-19-40/h7-9,12-15,22-23,29H,2-6,10-11,16-21,24H2,1H3,(H,37,41)(H,38,42)/b36-23+.

What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 597.83 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23108022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).