methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C17H20FN3O4S — CID 18201757

IUPACmethyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)C(=O)OC
InChIInChI=1S/C17H20FN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)
InChIKeyPMFMSVGIUMHTEX-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.67
Rot. Bonds8

About methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 18201757) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID18201757
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)C(=O)OC
InChIInChI=1S/C17H20FN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22)
InChIKeyPMFMSVGIUMHTEX-UHFFFAOYSA-N
XLogP2.67
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-3-methyl-2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoate
CID 8581980
methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8644312
N-[(2S)-butan-2-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7816308
methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8580705
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7633247
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7277655
propan-2-yl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 865311
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]acetamide
CID 60582141
N-[(2R)-butan-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940518
methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9069619
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4528545
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 18201757) is methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnc(-c2ccc(F)cc2)o1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is PMFMSVGIUMHTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-4-10(2)14(16(23)24-3)19-13(22)9-26-17-21-20-15(25-17)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9H2,1-3H3,(H,19,22).
What are the key properties of methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 381.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).