2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide

C13H17ClN2O2S — CID 95972424

IUPAC2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide
SMILESCCS[C@H]1CC[C@@]1(O)CNC(=O)c1cccnc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-2-19-10-5-6-13(10,18)8-16-12(17)9-4-3-7-15-11(9)14/h3-4,7,10,18H,2,5-6,8H2,1H3,(H,16,17)/t10-,13+/m0/s1
InChIKeyJKGHJAPBFQRVSH-GXFFZTMASA-N
MW300.81 g/mol
LogP2.11
Rot. Bonds5

About 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide

2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide (PubChem CID 95972424) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide
PubChem CID95972424
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide
SMILESCCS[C@H]1CC[C@@]1(O)CNC(=O)c1cccnc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-2-19-10-5-6-13(10,18)8-16-12(17)9-4-3-7-15-11(9)14/h3-4,7,10,18H,2,5-6,8H2,1H3,(H,16,17)/t10-,13+/m0/s1
InChIKeyJKGHJAPBFQRVSH-GXFFZTMASA-N
XLogP2.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.11
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-ethyl-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
CID 97336636
3-ethyl-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
CID 97336639
3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
CID 97336637
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
[2-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133357871
2-chloro-N-[(4-methyloxan-4-yl)methyl]pyridine-3-carboxamide
CID 103742502
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2,4,6-trifluorobenzamide
CID 96526762
2-chloro-N-(2-oxobutyl)pyridine-3-carboxamide
CID 174535756
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
2-chloro-N-(methoxymethyl)pyridine-3-carboxamide
CID 71433413

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide (CID 95972424) is 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide is CCS[C@H]1CC[C@@]1(O)CNC(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide?
The InChIKey is JKGHJAPBFQRVSH-GXFFZTMASA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-2-19-10-5-6-13(10,18)8-16-12(17)9-4-3-7-15-11(9)14/h3-4,7,10,18H,2,5-6,8H2,1H3,(H,16,17)/t10-,13+/m0/s1.
What are the key properties of 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide?
2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide has a molecular weight of 300.81 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 95972424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).