cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H20ClN3O3S — CID 1076604

IUPACcyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1
InChIInChI=1S/C17H20ClN3O3S/c18-12-5-4-6-13(9-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-7-2-1-3-8-14/h4-6,9,14,19H,1-3,7-8,10-11H2
InChIKeyDGZZBJQKBXUQTE-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.30
Rot. Bonds7

About cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1076604) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1076604
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Namecyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1
InChIInChI=1S/C17H20ClN3O3S/c18-12-5-4-6-13(9-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-7-2-1-3-8-14/h4-6,9,14,19H,1-3,7-8,10-11H2
InChIKeyDGZZBJQKBXUQTE-UHFFFAOYSA-N
XLogP4.30
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1076604) is cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(CNc2cccc(Cl)c2)o1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DGZZBJQKBXUQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c18-12-5-4-6-13(9-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-7-2-1-3-8-14/h4-6,9,14,19H,1-3,7-8,10-11H2.
What are the key properties of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 381.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).