N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

C26H29FN4O4S — CID 46020757

About N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46020757) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 46020757
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29FN4O4S/c27-19-4-6-20(7-5-19)28-26(36)31-13-9-17(10-14-31)23(25(33)30-11-1-2-12-30)29-24(32)18-3-8-21-22(15-18)35-16-34-21/h3-8,15,17,23H,1-2,9-14,16H2,(H,28,36)(H,29,32)
• InChIKey: DCQBHJBSLWHMMD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 46020757) is N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(C(=O)N1CCCC1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is DCQBHJBSLWHMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c27-19-4-6-20(7-5-19)28-26(36)31-13-9-17(10-14-31)23(25(33)30-11-1-2-12-30)29-24(32)18-3-8-21-22(15-18)35-16-34-21/h3-8,15,17,23H,1-2,9-14,16H2,(H,28,36)(H,29,32).

What are the key properties of N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide?

N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46020757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).