2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide

C12H15ClN2OS — CID 115625144

IUPAC2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCSCC1)c1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-11-7-10(1-4-14-11)12(16)15-8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16)
InChIKeyNQHKEMHSIYFSRE-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.61
Rot. Bonds3

About 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide

2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide (PubChem CID 115625144) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
PubChem CID115625144
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCC1CCSCC1)c1ccnc(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-11-7-10(1-4-14-11)12(16)15-8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16)
InChIKeyNQHKEMHSIYFSRE-UHFFFAOYSA-N
XLogP2.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(oxan-3-ylmethyl)pyridine-4-carboxamide
CID 47298877
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
2-chloro-N-[(2-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107417784
2-chloro-N-[(2-methylcyclohexyl)methyl]pyridine-4-carboxamide
CID 54983144
2-chloro-N-[(2-propan-2-yloxan-4-yl)methyl]pyridine-4-carboxamide
CID 122151905
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
6-chloro-N-(thian-4-ylmethyl)pyrazine-2-carboxamide
CID 106551347
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
CID 115749078
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057
N-(cyclopentylmethyl)-2-hydrazinylpyridine-4-carboxamide
CID 62243385
5-iodo-N-(thian-4-ylmethyl)thiophene-3-carboxamide
CID 115625132
2-oxo-N-(thiolan-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 107342929

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide (CID 115625144) is 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide is O=C(NCC1CCSCC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide?
The InChIKey is NQHKEMHSIYFSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-11-7-10(1-4-14-11)12(16)15-8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16).
What are the key properties of 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide?
2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide has a molecular weight of 270.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 115625144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).