S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate

C12H17N3O3S — CID 16949277

IUPACS-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nnc(C2CCCCC2)o1
InChIInChI=1S/C12H17N3O3S/c1-8(16)19-7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,15,17)
InChIKeySAHJVWQTHXTVKO-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.34
Rot. Bonds4

About S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate

S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate (PubChem CID 16949277) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate
PubChem CID16949277
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameS-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nnc(C2CCCCC2)o1
InChIInChI=1S/C12H17N3O3S/c1-8(16)19-7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,15,17)
InChIKeySAHJVWQTHXTVKO-UHFFFAOYSA-N
XLogP2.34
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-2-methylpropanamide
CID 16820583
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-methoxyacetamide
CID 64591903
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79286525
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637804
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-methylbut-2-enamide
CID 130489489
2-(1-aminocyclohexyl)-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
CID 64678016
2-(cyclopropylamino)-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
CID 61253878
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)acetamide
CID 115280614
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-(ethylamino)propanamide
CID 62835566
2-methylsulfanyl-N-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 102703433
2-[(5-cycloheptyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 62590738
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-piperidin-2-ylpropanamide
CID 62211132

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate (CID 16949277) is S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)Nc1nnc(C2CCCCC2)o1.
What is the InChIKey of S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The InChIKey is SAHJVWQTHXTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(16)19-7-10(17)13-12-15-14-11(18-12)9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,13,15,17).
What are the key properties of S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate has a molecular weight of 283.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).