ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate

C14H23N3O2S2 — CID 79635465

IUPACethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(Sc2nncs2)C1
InChIInChI=1S/C14H23N3O2S2/c1-4-19-12(18)14(16-10(2)3)7-5-6-11(8-14)21-13-17-15-9-20-13/h9-11,16H,4-8H2,1-3H3
InChIKeyZPVPWJQGWITEQS-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.87
Rot. Bonds6

About ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate

ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79635465) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79635465
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Nameethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(Sc2nncs2)C1
InChIInChI=1S/C14H23N3O2S2/c1-4-19-12(18)14(16-10(2)3)7-5-6-11(8-14)21-13-17-15-9-20-13/h9-11,16H,4-8H2,1-3H3
InChIKeyZPVPWJQGWITEQS-UHFFFAOYSA-N
XLogP2.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate (CID 79635465) is ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(Sc2nncs2)C1.
What is the InChIKey of ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is ZPVPWJQGWITEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-4-19-12(18)14(16-10(2)3)7-5-6-11(8-14)21-13-17-15-9-20-13/h9-11,16H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).