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

C31H36N4O3S — CID 23107332

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

N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23107332) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 23107332
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-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(O)CC4)c3)sc3c2CCCC3)cc1C
• InChI: InChI=1S/C31H36N4O3S/c1-20-10-11-22(16-21(20)2)18-32-34-30(38)28-26-8-3-4-9-27(26)39-31(28)33-29(37)24-7-5-6-23(17-24)19-35-14-12-25(36)13-15-35/h5-7,10-11,16-18,25,36H,3-4,8-9,12-15,19H2,1-2H3,(H,33,37)(H,34,38)/b32-18+
• InChIKey: KSVAOUJRKLVHBQ-KCSSXMTESA-N
• XLogP: 5.22
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 23107332) is N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-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(O)CC4)c3)sc3c2CCCC3)cc1C.

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

The InChIKey is KSVAOUJRKLVHBQ-KCSSXMTESA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-20-10-11-22(16-21(20)2)18-32-34-30(38)28-26-8-3-4-9-27(26)39-31(28)33-29(37)24-7-5-6-23(17-24)19-35-14-12-25(36)13-15-35/h5-7,10-11,16-18,25,36H,3-4,8-9,12-15,19H2,1-2H3,(H,33,37)(H,34,38)/b32-18+.

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

N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23107332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).