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

C15H22N2O3S — CID 106925090

IUPACmethyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C15H22N2O3S/c1-10-9-20-14(16-10)21-12-4-3-7-15(8-12,13(18)19-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3
InChIKeyKTAIOMMWMKYECG-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.68
Rot. Bonds5

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

methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (PubChem CID 106925090) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
PubChem CID106925090
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(Sc2nc(C)co2)C1
InChIInChI=1S/C15H22N2O3S/c1-10-9-20-14(16-10)21-12-4-3-7-15(8-12,13(18)19-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3
InChIKeyKTAIOMMWMKYECG-UHFFFAOYSA-N
XLogP2.68
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (CID 106925090) is methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is COC(=O)C1(NC2CC2)CCCC(Sc2nc(C)co2)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The InChIKey is KTAIOMMWMKYECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-9-20-14(16-10)21-12-4-3-7-15(8-12,13(18)19-2)17-11-5-6-11/h9,11-12,17H,3-8H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106925090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).