2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide

C11H13ClN2OS2 — CID 115687003

IUPAC2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CSCCS1)c1cccnc1Cl
InChIInChI=1S/C11H13ClN2OS2/c12-10-9(2-1-3-13-10)11(15)14-6-8-7-16-4-5-17-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyGHKRMNLXQGMOIU-UHFFFAOYSA-N
MW288.82 g/mol
LogP2.31
Rot. Bonds3

About 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide

2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 115687003) has the molecular formula C11H13ClN2OS2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
PubChem CID115687003
Molecular FormulaC11H13ClN2OS2
Molecular Weight288.82 g/mol
Exact Mass288.02
IUPAC Name2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CSCCS1)c1cccnc1Cl
InChIInChI=1S/C11H13ClN2OS2/c12-10-9(2-1-3-13-10)11(15)14-6-8-7-16-4-5-17-8/h1-3,8H,4-7H2,(H,14,15)
InChIKeyGHKRMNLXQGMOIU-UHFFFAOYSA-N
XLogP2.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
CID 115686974
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
N-(1,4-dithian-2-ylmethyl)-1H-indole-7-carboxamide
CID 115686996
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
CID 103747300
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
N-(1,4-dithian-2-ylmethyl)-3-fluoro-2-(propylamino)pyridine-4-carboxamide
CID 105387471
6-amino-N-(1,4-dithian-2-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 119999138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide (CID 115687003) is 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CSCCS1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is GHKRMNLXQGMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS2/c12-10-9(2-1-3-13-10)11(15)14-6-8-7-16-4-5-17-8/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide?
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 288.82 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 115687003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).