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

C31H36N4O3S — CID 66637845

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

2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 66637845) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 66637845
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(C=NNC(=O)c2c(NC(=O)c3cccc(CN4CCC(CO)CC4)c3)sc3c2CCCC3)cc1
• InChI: InChI=1S/C31H36N4O3S/c1-21-9-11-22(12-10-21)18-32-34-30(38)28-26-7-2-3-8-27(26)39-31(28)33-29(37)25-6-4-5-24(17-25)19-35-15-13-23(20-36)14-16-35/h4-6,9-12,17-18,23,36H,2-3,7-8,13-16,19-20H2,1H3,(H,33,37)(H,34,38)
• InChIKey: ANLNQDUFAQKCNY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	5.16
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 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 66637845) is 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

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

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

The InChIKey is ANLNQDUFAQKCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-21-9-11-22(12-10-21)18-32-34-30(38)28-26-7-2-3-8-27(26)39-31(28)33-29(37)25-6-4-5-24(17-25)19-35-15-13-23(20-36)14-16-35/h4-6,9-12,17-18,23,36H,2-3,7-8,13-16,19-20H2,1H3,(H,33,37)(H,34,38).

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

2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 66637845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).