5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C18H20FN5O2S2 — CID 46517113

IUPAC5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2noc(C(C)Sc3nnc(NCC4CCCO4)s3)n2)cc1F
InChIInChI=1S/C18H20FN5O2S2/c1-10-5-6-12(8-14(10)19)15-21-16(26-24-15)11(2)27-18-23-22-17(28-18)20-9-13-4-3-7-25-13/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,20,22)
InChIKeySMUWYTVPCRIAHV-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.48
Rot. Bonds7

About 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 46517113) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID46517113
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2noc(C(C)Sc3nnc(NCC4CCCO4)s3)n2)cc1F
InChIInChI=1S/C18H20FN5O2S2/c1-10-5-6-12(8-14(10)19)15-21-16(26-24-15)11(2)27-18-23-22-17(28-18)20-9-13-4-3-7-25-13/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,20,22)
InChIKeySMUWYTVPCRIAHV-UHFFFAOYSA-N
XLogP4.48
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119232
(2S)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41119231
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134035826
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
N-ethyl-5-[(1S)-1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 36983445
N-ethyl-5-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 42955623
2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46516289
3-(3-fluoro-4-methylphenyl)-5-[2-(oxolan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
CID 126767030
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41111447
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9292590

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 46517113) is 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2noc(C(C)Sc3nnc(NCC4CCCO4)s3)n2)cc1F.
What is the InChIKey of 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SMUWYTVPCRIAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-10-5-6-12(8-14(10)19)15-21-16(26-24-15)11(2)27-18-23-22-17(28-18)20-9-13-4-3-7-25-13/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,20,22).
What are the key properties of 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 421.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46517113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).