5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide

C25H30FN3O3S — CID 142066395

IUPAC5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCCSCC(CC(=O)N1CCCCC1)C(=O)c1cccnc1)C1=CCC=C(F)C=C1
InChIInChI=1S/C25H30FN3O3S/c26-22-8-4-6-19(9-10-22)25(32)28-12-15-33-18-21(24(31)20-7-5-11-27-17-20)16-23(30)29-13-2-1-3-14-29/h5-11,17,21H,1-4,12-16,18H2,(H,28,32)
InChIKeyLWGFCDOJTKYETO-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.87
Rot. Bonds10

About 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide

5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142066395) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142066395
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESO=C(NCCSCC(CC(=O)N1CCCCC1)C(=O)c1cccnc1)C1=CCC=C(F)C=C1
InChIInChI=1S/C25H30FN3O3S/c26-22-8-4-6-19(9-10-22)25(32)28-12-15-33-18-21(24(31)20-7-5-11-27-17-20)16-23(30)29-13-2-1-3-14-29/h5-11,17,21H,1-4,12-16,18H2,(H,28,32)
InChIKeyLWGFCDOJTKYETO-UHFFFAOYSA-N
XLogP3.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide (CID 142066395) is 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide is O=C(NCCSCC(CC(=O)N1CCCCC1)C(=O)c1cccnc1)C1=CCC=C(F)C=C1.
What is the InChIKey of 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is LWGFCDOJTKYETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c26-22-8-4-6-19(9-10-22)25(32)28-12-15-33-18-21(24(31)20-7-5-11-27-17-20)16-23(30)29-13-2-1-3-14-29/h5-11,17,21H,1-4,12-16,18H2,(H,28,32).
What are the key properties of 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide?
5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142066395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).