4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide

C35H48N4OS — CID 142153683

About 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide

4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide (PubChem CID 142153683) has the molecular formula C35H48N4OS and a molecular weight of 572.86 g/mol. Its IUPAC name is 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide
• PubChem CID: 142153683
• Molecular Formula: C35H48N4OS
• Molecular Weight: 572.86 g/mol
• Exact Mass: 572.35
• IUPAC Name: 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide
• SMILES: O=C1C(CCCN2CCC2)Cc2ccccc2N1C1CCN(C(=S)NC(c2ccccc2)C2CCCCCC2)CC1
• InChI: InChI=1S/C35H48N4OS/c40-34-30(17-10-21-37-22-11-23-37)26-29-16-8-9-18-32(29)39(34)31-19-24-38(25-20-31)35(41)36-33(28-14-6-3-7-15-28)27-12-4-1-2-5-13-27/h3,6-9,14-16,18,27,30-31,33H,1-2,4-5,10-13,17,19-26H2,(H,36,41)
• InChIKey: CYIFUMYTGFAPJQ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.86
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide?

The IUPAC name of 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide (CID 142153683) is 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide.

What is the SMILES notation for 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide?

The canonical SMILES for 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide is O=C1C(CCCN2CCC2)Cc2ccccc2N1C1CCN(C(=S)NC(c2ccccc2)C2CCCCCC2)CC1.

What is the InChIKey of 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide?

The InChIKey is CYIFUMYTGFAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4OS/c40-34-30(17-10-21-37-22-11-23-37)26-29-16-8-9-18-32(29)39(34)31-19-24-38(25-20-31)35(41)36-33(28-14-6-3-7-15-28)27-12-4-1-2-5-13-27/h3,6-9,14-16,18,27,30-31,33H,1-2,4-5,10-13,17,19-26H2,(H,36,41).

What are the key properties of 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide?

4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 572.86 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(azetidin-1-yl)propyl]-2-oxo-3,4-dihydroquinolin-1-yl]-N-[cycloheptyl(phenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 142153683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).