3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide

C12H14Cl2N2O2S — CID 111484832

IUPAC3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O2S/c13-8-1-2-9(14)16-10(8)11(17)15-7-12(18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H,15,17)
InChIKeyITZARIUOVNNIFP-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.38
Rot. Bonds3

About 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide

3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide (PubChem CID 111484832) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide
PubChem CID111484832
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide
SMILESO=C(NCC1(O)CCSCC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O2S/c13-8-1-2-9(14)16-10(8)11(17)15-7-12(18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H,15,17)
InChIKeyITZARIUOVNNIFP-UHFFFAOYSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 71981848
3,6-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79038761
3,6-dichloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 65118546
3,6-dichloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]pyridine-2-carboxamide
CID 114751194
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
3,6-dichloro-N-(2-cyanoethyl)pyridine-2-carboxamide
CID 60693634
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
2-chloro-N-[(4-hydroxythian-4-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 111484909
3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 60692450
3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103758152

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide (CID 111484832) is 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide is O=C(NCC1(O)CCSCC1)c1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide?
The InChIKey is ITZARIUOVNNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c13-8-1-2-9(14)16-10(8)11(17)15-7-12(18)3-5-19-6-4-12/h1-2,18H,3-7H2,(H,15,17).
What are the key properties of 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide?
3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide has a molecular weight of 321.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(4-hydroxythian-4-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 111484832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).