N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C25H22N4O2S2 — CID 4875753

About N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 4875753) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• PubChem CID: 4875753
• Molecular Formula: C25H22N4O2S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
• SMILES: CC(=O)N(c1ccccc1)c1nc(C=CC(=O)N2CCCC2c2nc3ccccc3s2)cs1
• InChI: InChI=1S/C25H22N4O2S2/c1-17(30)29(19-8-3-2-4-9-19)25-26-18(16-32-25)13-14-23(31)28-15-7-11-21(28)24-27-20-10-5-6-12-22(20)33-24/h2-6,8-10,12-14,16,21H,7,11,15H2,1H3
• InChIKey: QHSQVHVGEJNMDE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The IUPAC name of N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 4875753) is N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

What is the SMILES notation for N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The canonical SMILES for N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(C=CC(=O)N2CCCC2c2nc3ccccc3s2)cs1.

What is the InChIKey of N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

The InChIKey is QHSQVHVGEJNMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-17(30)29(19-8-3-2-4-9-19)25-26-18(16-32-25)13-14-23(31)28-15-7-11-21(28)24-27-20-10-5-6-12-22(20)33-24/h2-6,8-10,12-14,16,21H,7,11,15H2,1H3.

What are the key properties of N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide?

N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 474.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 4875753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).