methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate

C12H16N2O3S — CID 114198478

IUPACmethyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCS(=O)CC1
InChIInChI=1S/C12H16N2O3S/c1-17-12(15)10-3-2-4-13-11(10)9-14-5-7-18(16)8-6-14/h2-4H,5-9H2,1H3
InChIKeyIJXSYMLLKPMZAG-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.43
Rot. Bonds3

About methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate

methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate (PubChem CID 114198478) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
PubChem CID114198478
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CN1CCS(=O)CC1
InChIInChI=1S/C12H16N2O3S/c1-17-12(15)10-3-2-4-13-11(10)9-14-5-7-18(16)8-6-14/h2-4H,5-9H2,1H3
InChIKeyIJXSYMLLKPMZAG-UHFFFAOYSA-N
XLogP0.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-ethylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 114198428
methyl 2-[(4-methylazepan-1-yl)methyl]pyridine-3-carboxylate
CID 114198518
methyl 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 114198822
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562
methyl 2-(3-piperazin-1-ylpropyl)pyridine-3-carboxylate
CID 141006469
N-methyl-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471252
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
methyl 4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
CID 56887063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate (CID 114198478) is methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CN1CCS(=O)CC1.
What is the InChIKey of methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate?
The InChIKey is IJXSYMLLKPMZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-12(15)10-3-2-4-13-11(10)9-14-5-7-18(16)8-6-14/h2-4H,5-9H2,1H3.
What are the key properties of methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate?
methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114198478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).