N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H13F2N5OS4 — CID 55391393

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H13F2N5OS4/c1-9(13-21-22-14(25-13)12-3-2-8-26-12)27-17-24-23-16(29-17)20-10-4-6-11(7-5-10)28-15(18)19/h2-9,15H,1H3,(H,20,23)
InChIKeyWAXQLZBGBBACPD-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.56
Rot. Bonds8

About N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 55391393) has the molecular formula C17H13F2N5OS4 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID55391393
Molecular FormulaC17H13F2N5OS4
Molecular Weight469.59 g/mol
Exact Mass469.00
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H13F2N5OS4/c1-9(13-21-22-14(25-13)12-3-2-8-26-12)27-17-24-23-16(29-17)20-10-4-6-11(7-5-10)28-15(18)19/h2-9,15H,1H3,(H,20,23)
InChIKeyWAXQLZBGBBACPD-UHFFFAOYSA-N
XLogP6.56
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 55391393) is N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(Sc1nnc(Nc2ccc(SC(F)F)cc2)s1)c1nnc(-c2cccs2)o1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WAXQLZBGBBACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5OS4/c1-9(13-21-22-14(25-13)12-3-2-8-26-12)27-17-24-23-16(29-17)20-10-4-6-11(7-5-10)28-15(18)19/h2-9,15H,1H3,(H,20,23).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 469.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).