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

C12H12FN3O3S — CID 651625

IUPACmethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C12H12FN3O3S/c1-18-11(17)7-20-12-16-15-10(19-12)6-14-9-4-2-8(13)3-5-9/h2-5,14H,6-7H2,1H3
InChIKeyPBUOZNALMWPWFX-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.09
Rot. Bonds6

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

methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 651625) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID651625
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C12H12FN3O3S/c1-18-11(17)7-20-12-16-15-10(19-12)6-14-9-4-2-8(13)3-5-9/h2-5,14H,6-7H2,1H3
InChIKeyPBUOZNALMWPWFX-UHFFFAOYSA-N
XLogP2.09
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2-fluorophenyl)-2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 6494326
[(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-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid cyclohexyl ester
CID 1164143
(4-Fluorophenyl){[5-(phenylmethylthio)(1,3,4-oxadiazol-2-yl)]methyl}amine
CID 865505
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4288952
N-Benzyl-N-tert-butyl-2-{5-[(4-fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 655520
4-fluoro-N-[(5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 865504
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 651625) is methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNc2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PBUOZNALMWPWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-18-11(17)7-20-12-16-15-10(19-12)6-14-9-4-2-8(13)3-5-9/h2-5,14H,6-7H2,1H3.
What are the key properties of methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 297.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 651625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).