N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide

C23H29FN2OS — CID 46909116

IUPACN-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cccnc1CCCSc1ccc(F)cc1
InChIInChI=1S/C23H29FN2OS/c24-19-11-13-20(14-12-19)28-16-6-10-22-21(9-5-15-25-22)23(27)26-17-18-7-3-1-2-4-8-18/h5,9,11-15,18H,1-4,6-8,10,16-17H2,(H,26,27)
InChIKeyQXVGWQFCHTWRGF-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.65
Rot. Bonds8

About N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide

N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide (PubChem CID 46909116) has the molecular formula C23H29FN2OS and a molecular weight of 400.56 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
PubChem CID46909116
Molecular FormulaC23H29FN2OS
Molecular Weight400.56 g/mol
Exact Mass400.20
IUPAC NameN-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cccnc1CCCSc1ccc(F)cc1
InChIInChI=1S/C23H29FN2OS/c24-19-11-13-20(14-12-19)28-16-6-10-22-21(9-5-15-25-22)23(27)26-17-18-7-3-1-2-4-8-18/h5,9,11-15,18H,1-4,6-8,10,16-17H2,(H,26,27)
InChIKeyQXVGWQFCHTWRGF-UHFFFAOYSA-N
XLogP5.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 46908913
N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
2-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
CID 26635822
N-(cyclopentylmethyl)-2,3-difluorobenzamide
CID 62649354
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
N-(cyclopentylmethyl)-2-(propylamino)pyridine-3-carboxamide
CID 62168476
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 26796067
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67521454
2-chloro-N-(cyclooctylmethyl)-3-fluorobenzamide
CID 173284973
2-amino-N-(cyclohexylmethyl)-5-fluorobenzamide
CID 43371580
N-(cyclohexylmethyl)-2,3-dihydroxybenzamide
CID 56679854
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373

Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide?
The IUPAC name of N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide (CID 46909116) is N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide?
The canonical SMILES for N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide is O=C(NCC1CCCCCC1)c1cccnc1CCCSc1ccc(F)cc1.
What is the InChIKey of N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide?
The InChIKey is QXVGWQFCHTWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2OS/c24-19-11-13-20(14-12-19)28-16-6-10-22-21(9-5-15-25-22)23(27)26-17-18-7-3-1-2-4-8-18/h5,9,11-15,18H,1-4,6-8,10,16-17H2,(H,26,27).
What are the key properties of N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide?
N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide has a molecular weight of 400.56 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 46909116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).