2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide

C12H15ClN2OS — CID 80528718

IUPAC2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2cccnc2Cl)CCCS1
InChIInChI=1S/C12H15ClN2OS/c1-12(5-3-7-17-12)8-15-11(16)9-4-2-6-14-10(9)13/h2,4,6H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyZBRMRRNJCMZTPO-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.75
Rot. Bonds3

About 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide

2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 80528718) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
PubChem CID80528718
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2cccnc2Cl)CCCS1
InChIInChI=1S/C12H15ClN2OS/c1-12(5-3-7-17-12)8-15-11(16)9-4-2-6-14-10(9)13/h2,4,6H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyZBRMRRNJCMZTPO-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
2-chloro-N-[(4-methyloxan-4-yl)methyl]pyridine-3-carboxamide
CID 103742502
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
2-chloro-N-[(2-methylthiolan-2-yl)methyl]quinoline-4-carboxamide
CID 80524297
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-sulfonamide
CID 80527113
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
CID 96541178
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909
4-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 81245860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide (CID 80528718) is 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide is CC1(CNC(=O)c2cccnc2Cl)CCCS1.
What is the InChIKey of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is ZBRMRRNJCMZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-12(5-3-7-17-12)8-15-11(16)9-4-2-6-14-10(9)13/h2,4,6H,3,5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide?
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 270.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 80528718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).