[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C15H20N2O3S — CID 2584241

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-21-14-12(8-5-9-16-14)15(19)20-10-13(18)17-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,17,18)
InChIKeyXDYXOCNRIVJAPW-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.41
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2584241) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2584241
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c1-21-14-12(8-5-9-16-14)15(19)20-10-13(18)17-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,17,18)
InChIKeyXDYXOCNRIVJAPW-UHFFFAOYSA-N
XLogP2.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 847689
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CID 902001
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CID 2099420
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CID 2110639
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CID 2351060
CID 2351060
CID 2365800
CID 2365800
CID 2381986
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CID 2384821
CID 2384821
CID 2454114
CID 2454114
CID 2471366
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CID 2535430
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CID 2778550
CID 2778550

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2584241) is [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XDYXOCNRIVJAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-14-12(8-5-9-16-14)15(19)20-10-13(18)17-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,17,18).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2584241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).