N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C19H13F4N5OS2 — CID 32656953

IUPACN-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cc1
InChIInChI=1S/C19H13F4N5OS2/c20-14-7-1-11(2-8-14)9-24-17-26-27-18(31-17)30-10-15-25-16(28-29-15)12-3-5-13(6-4-12)19(21,22)23/h1-8H,9-10H2,(H,24,26)
InChIKeyOCTODHAPKKSONR-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.65
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 32656953) has the molecular formula C19H13F4N5OS2 and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID32656953
Molecular FormulaC19H13F4N5OS2
Molecular Weight467.47 g/mol
Exact Mass467.05
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(CNc2nnc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cc1
InChIInChI=1S/C19H13F4N5OS2/c20-14-7-1-11(2-8-14)9-24-17-26-27-18(31-17)30-10-15-25-16(28-29-15)12-3-5-13(6-4-12)19(21,22)23/h1-8H,9-10H2,(H,24,26)
InChIKeyOCTODHAPKKSONR-UHFFFAOYSA-N
XLogP5.65
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24522348
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 31529837
N-[(4-fluorophenyl)methyl]-5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55996760
5-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 27068790
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027813
5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 24522132
2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55866775
N-[(4-fluorophenyl)methyl]-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24666079
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 32656953) is N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(CNc2nnc(SCc3nc(-c4ccc(C(F)(F)F)cc4)no3)s2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OCTODHAPKKSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5OS2/c20-14-7-1-11(2-8-14)9-24-17-26-27-18(31-17)30-10-15-25-16(28-29-15)12-3-5-13(6-4-12)19(21,22)23/h1-8H,9-10H2,(H,24,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 467.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 32656953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).