N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide

C18H22N2O2S — CID 111447058

IUPACN-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-13(11-14(2)21)12-20-17(22)16-9-6-10-19-18(16)23-15-7-4-3-5-8-15/h3-10,13-14,21H,11-12H2,1-2H3,(H,20,22)
InChIKeyIELFEBDIEXUILQ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.37
Rot. Bonds7

About N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide

N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 111447058) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID111447058
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
SMILESCC(O)CC(C)CNC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-13(11-14(2)21)12-20-17(22)16-9-6-10-19-18(16)23-15-7-4-3-5-8-15/h3-10,13-14,21H,11-12H2,1-2H3,(H,20,22)
InChIKeyIELFEBDIEXUILQ-UHFFFAOYSA-N
XLogP3.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
N-(1-hydroxypropan-2-yl)-2-phenylsulfanylpyridine-3-carboxamide
CID 78856709
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
N-(4-hydroxy-2-methylpentyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 111447628
2-phenylsulfanyl-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 30377466
N-(2-hydroxy-2-phenylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 43391291
N-(4-hydroxy-2-methylbutyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66108999
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
N-[4-(diethylamino)phenyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 2558813
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 34672602
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 55662586

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide (CID 111447058) is N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide is CC(O)CC(C)CNC(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is IELFEBDIEXUILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13(11-14(2)21)12-20-17(22)16-9-6-10-19-18(16)23-15-7-4-3-5-8-15/h3-10,13-14,21H,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide?
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 111447058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).