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

C16H22N2O3S — CID 2572727

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,18,19)
InChIKeyQTWIEJIGHNZVGD-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.66
Rot. Bonds6

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

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2572727) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2572727
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCC1CCCCC1
InChIInChI=1S/C16H22N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,18,19)
InChIKeyQTWIEJIGHNZVGD-UHFFFAOYSA-N
XLogP2.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9344004
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520239
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572607
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2079481
N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765544
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343862
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572724
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765128
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2572727) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is QTWIEJIGHNZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22-15-13(8-5-9-17-15)16(20)21-11-14(19)18-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2572727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).