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

C12H19N3O2S — CID 108778241

IUPACmethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNc1nnc(C)s1
InChIInChI=1S/C12H19N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h9-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyHSAGMGHGQSNNDC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.24
Rot. Bonds4

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

methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108778241) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID108778241
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNc1nnc(C)s1
InChIInChI=1S/C12H19N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h9-10H,3-7H2,1-2H3,(H,13,15)
InChIKeyHSAGMGHGQSNNDC-UHFFFAOYSA-N
XLogP2.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate (CID 108778241) is methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNc1nnc(C)s1.
What is the InChIKey of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is HSAGMGHGQSNNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h9-10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108778241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).