2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide

C22H21FN2O2S — CID 46908354

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S/c23-18-10-8-16(9-11-18)5-3-13-28-22-20(7-2-12-24-22)21(27)25-15-17-4-1-6-19(26)14-17/h1-2,4,6-12,14,26H,3,5,13,15H2,(H,25,27)
InChIKeyCTPXMTYFCRYUGP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.58
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide

2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46908354) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46908354
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S/c23-18-10-8-16(9-11-18)5-3-13-28-22-20(7-2-12-24-22)21(27)25-15-17-4-1-6-19(26)14-17/h1-2,4,6-12,14,26H,3,5,13,15H2,(H,25,27)
InChIKeyCTPXMTYFCRYUGP-UHFFFAOYSA-N
XLogP4.58
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N1-(2-hydroxy-4-methylphenyl)-4-[(2-pyridylthio)methyl]benzamide
CID 2797964
[2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]boronic acid
CID 46896783
(2-(((5-((4-Fluorophenyl)carbamoyl)pyridin-2-yl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronic acid
CID 46897163
N-(4-fluorophenyl)-6-[(2-hydroxyphenyl)methylsulfanyl]pyridine-3-carboxamide
CID 46897256
[2-[[5-[(4-Hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 91937331
N-(3-methoxybenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide
CID 24790150
2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
CID 45488255
N-[(3-methoxyphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153484
2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 46897449
N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897258
[2-[[5-[(4-Fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 59446410
2-[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2371853

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide (CID 46908354) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide is O=C(NCc1cccc(O)c1)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is CTPXMTYFCRYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-18-10-8-16(9-11-18)5-3-13-28-22-20(7-2-12-24-22)21(27)25-15-17-4-1-6-19(26)14-17/h1-2,4,6-12,14,26H,3,5,13,15H2,(H,25,27).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-hydroxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46908354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).