2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C16H21N2O3S- — CID 2403044

IUPAC2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)[O-])NC1CCCCCCC1
InChIInChI=1S/C16H22N2O3S/c19-14(18-12-7-4-2-1-3-5-8-12)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,1-5,7-8,11H2,(H,18,19)(H,20,21)/p-1
InChIKeyCQPPPECEHQPLBJ-UHFFFAOYSA-M
MW321.42 g/mol
LogP1.77
Rot. Bonds5

About 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 2403044) has the molecular formula C16H21N2O3S- and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID2403044
Molecular FormulaC16H21N2O3S-
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESO=C(CSc1ncccc1C(=O)[O-])NC1CCCCCCC1
InChIInChI=1S/C16H22N2O3S/c19-14(18-12-7-4-2-1-3-5-8-12)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,1-5,7-8,11H2,(H,18,19)(H,20,21)/p-1
InChIKeyCQPPPECEHQPLBJ-UHFFFAOYSA-M
XLogP1.77
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 11881762
N-cycloheptyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 51096205
N-cyclooctyl-2-[(3-nitro-2-pyridinyl)sulfanyl]acetamide
CID 47771122
N-cyclohexyl-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 2989776
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
N-cyclohexyl-2-(3-pyrazol-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919214
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
N-cyclohexyl-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393595
2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 3214157
2-[(3-amino-4-pyridinyl)sulfanyl]-N-cycloheptylacetamide
CID 43299948
N-cyclopentyl-2-phthalazin-1-ylsulfanylacetamide
CID 47148421

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 2403044) is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(CSc1ncccc1C(=O)[O-])NC1CCCCCCC1.
What is the InChIKey of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is CQPPPECEHQPLBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O3S/c19-14(18-12-7-4-2-1-3-5-8-12)11-22-15-13(16(20)21)9-6-10-17-15/h6,9-10,12H,1-5,7-8,11H2,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).