N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

C25H26N2O3S — CID 133163020

About N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 133163020) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 133163020
• Molecular Formula: C25H26N2O3S
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.17
• IUPAC Name: N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• SMILES: CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(OC)cc1
• InChI: InChI=1S/C25H26N2O3S/c1-4-22(18-10-12-20(30-3)13-11-18)26-25(29)23(16-21-9-6-14-31-21)27-24(28)19-8-5-7-17(2)15-19/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-
• InChIKey: OXRHODQBFHVZIZ-KQWNVCNZSA-N
• XLogP: 5.10
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (CID 133163020) is N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(OC)cc1.

What is the InChIKey of N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The InChIKey is OXRHODQBFHVZIZ-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-4-22(18-10-12-20(30-3)13-11-18)26-25(29)23(16-21-9-6-14-31-21)27-24(28)19-8-5-7-17(2)15-19/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-.

What are the key properties of N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 434.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 133163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).