ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate

C14H22N2O3S — CID 106925222

IUPACethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C14H22N2O3S/c1-4-18-12(17)14(15-3)7-5-6-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,4-8H2,1-3H3
InChIKeyVHACAYBBHDCKLA-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.54
Rot. Bonds5

About ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate

ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (PubChem CID 106925222) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
PubChem CID106925222
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nameethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C14H22N2O3S/c1-4-18-12(17)14(15-3)7-5-6-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,4-8H2,1-3H3
InChIKeyVHACAYBBHDCKLA-UHFFFAOYSA-N
XLogP2.54
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
1-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 106925119
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79656323
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 106925068
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
CID 102925709
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79645238
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775
ethyl 3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79641995

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (CID 106925222) is ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is CCOC(=O)C1(NC)CCCC(Sc2nc(C)co2)C1.
What is the InChIKey of ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The InChIKey is VHACAYBBHDCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-18-12(17)14(15-3)7-5-6-11(8-14)20-13-16-10(2)9-19-13/h9,11,15H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106925222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).