methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate

C12H19N3O2S2 — CID 79634028

IUPACmethyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2nnc(C)s2)C1
InChIInChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-9-5-4-6-12(7-9,13-2)10(16)17-3/h9,13H,4-7H2,1-3H3
InChIKeyONFHEONSQPFKOW-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.01
Rot. Bonds4

About methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate

methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (PubChem CID 79634028) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
PubChem CID79634028
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Namemethyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2nnc(C)s2)C1
InChIInChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-9-5-4-6-12(7-9,13-2)10(16)17-3/h9,13H,4-7H2,1-3H3
InChIKeyONFHEONSQPFKOW-UHFFFAOYSA-N
XLogP2.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxamide
CID 79654481
1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79635859
methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635854
1-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 115383582
[1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640287
methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
CID 79633907
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79635299
[1-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640365
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 115383458
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79635775

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate (CID 79634028) is methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Sc2nnc(C)s2)C1.
What is the InChIKey of methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
The InChIKey is ONFHEONSQPFKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-9-5-4-6-12(7-9,13-2)10(16)17-3/h9,13H,4-7H2,1-3H3.
What are the key properties of methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate?
methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate has a molecular weight of 301.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 79634028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).