N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide

C12H16N2O2S — CID 111596832

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NCC2(O)CCSC2)c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-10(6-13-5-9)11(15)14-7-12(16)2-3-17-8-12/h4-6,16H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyXHVUPDJHSAWSST-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.99
Rot. Bonds3

About N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide

N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide (PubChem CID 111596832) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
PubChem CID111596832
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NCC2(O)CCSC2)c1
InChIInChI=1S/C12H16N2O2S/c1-9-4-10(6-13-5-9)11(15)14-7-12(16)2-3-17-8-12/h4-6,16H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyXHVUPDJHSAWSST-UHFFFAOYSA-N
XLogP0.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-5-methylpyridine-3-carboxamide
CID 111539461
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridine-3-carboxamide
CID 113294750
N-[[1-(aminomethyl)cyclohexyl]methyl]-5-methylpyridine-3-carboxamide
CID 103970220
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
N-[(3-hydroxythiolan-3-yl)methyl]thiadiazole-5-carboxamide
CID 166208940
N-[(3-hydroxythiolan-3-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 111597195
N-[(3-hydroxythiolan-3-yl)methyl]-4-(1,3-oxazol-5-yl)benzamide
CID 111596930
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
N-[(3-hydroxythiolan-3-yl)methyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 111970532

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide (CID 111596832) is N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)NCC2(O)CCSC2)c1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide?
The InChIKey is XHVUPDJHSAWSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-4-10(6-13-5-9)11(15)14-7-12(16)2-3-17-8-12/h4-6,16H,2-3,7-8H2,1H3,(H,14,15).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide?
N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 111596832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).