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

C17H20FN3O3S — CID 1164143

IUPACcyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1
InChIInChI=1S/C17H20FN3O3S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-4-2-1-3-5-14/h6-9,14,19H,1-5,10-11H2
InChIKeyILBNTEAQWWPXQW-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.79
Rot. Bonds7

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

cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1164143) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1164143
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Namecyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1
InChIInChI=1S/C17H20FN3O3S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-4-2-1-3-5-14/h6-9,14,19H,1-5,10-11H2
InChIKeyILBNTEAQWWPXQW-UHFFFAOYSA-N
XLogP3.79
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetyl)-phenyl-amino]-acetic acid ethyl ester
CID 648243
Ethyl 2-(5-{[(4-fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-ylthio)acetate
CID 652020
{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid cyclohexyl ester
CID 654608
{5-[(3-Chloro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid cyclohexyl ester
CID 1076604
(4-Fluorophenyl){[5-(phenylmethylthio)(1,3,4-oxadiazol-2-yl)]methyl}amine
CID 865505
{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 651625
2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-N,N-diisopropyl-acetamide
CID 1431905
({5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetonitrile
CID 9549690
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-YL)sulfanyl]-1-(morpholin-4-YL)ethanone
CID 1123989
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 1155314
2-({5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diphenylacetamide
CID 1123986
1-[[5-[(4-Fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1133984

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1164143) is cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is ILBNTEAQWWPXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c18-12-6-8-13(9-7-12)19-10-15-20-21-17(24-15)25-11-16(22)23-14-4-2-1-3-5-14/h6-9,14,19H,1-5,10-11H2.
What are the key properties of cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 365.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).