4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

C30H37N3O2S — CID 142922018

About 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (PubChem CID 142922018) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
• PubChem CID: 142922018
• Molecular Formula: C30H37N3O2S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.26
• IUPAC Name: 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
• SMILES: C=C(/C=C\S)CN1CCC(=C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(C)=O)c2)CC1
• InChI: InChI=1S/C30H37N3O2S/c1-5-33(6-2)30(35)26-12-10-24(11-13-26)29(27-8-7-9-28(20-27)31-23(4)34)25-14-17-32(18-15-25)21-22(3)16-19-36/h7-13,16,19-20,36H,3,5-6,14-15,17-18,21H2,1-2,4H3,(H,31,34)/b19-16-
• InChIKey: RYZZAVHJDDTZSU-MNDPQUGUSA-N
• XLogP: 6.02
• TPSA: 52.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?

The IUPAC name of 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (CID 142922018) is 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.

What is the SMILES notation for 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?

The canonical SMILES for 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is C=C(/C=C\S)CN1CCC(=C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(C)=O)c2)CC1.

What is the InChIKey of 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?

The InChIKey is RYZZAVHJDDTZSU-MNDPQUGUSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-5-33(6-2)30(35)26-12-10-24(11-13-26)29(27-8-7-9-28(20-27)31-23(4)34)25-14-17-32(18-15-25)21-22(3)16-19-36/h7-13,16,19-20,36H,3,5-6,14-15,17-18,21H2,1-2,4H3,(H,31,34)/b19-16-.

What are the key properties of 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?

4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide has a molecular weight of 503.71 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-acetamidophenyl)-[1-[(Z)-2-methylidene-4-sulfanylbut-3-enyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 142922018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).