5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine

C16H15F2N3OS3 — CID 16583378

IUPAC5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)Oc1ccccc1CSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C16H15F2N3OS3/c17-14(18)22-13-6-2-1-4-11(13)10-24-16-21-20-15(25-16)19-8-7-12-5-3-9-23-12/h1-6,9,14H,7-8,10H2,(H,19,20)
InChIKeyXTPDKOAWEGDTPD-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.15
Rot. Bonds9

About 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine

5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16583378) has the molecular formula C16H15F2N3OS3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
PubChem CID16583378
Molecular FormulaC16H15F2N3OS3
Molecular Weight399.51 g/mol
Exact Mass399.03
IUPAC Name5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)Oc1ccccc1CSc1nnc(NCCc2cccs2)s1
InChIInChI=1S/C16H15F2N3OS3/c17-14(18)22-13-6-2-1-4-11(13)10-24-16-21-20-15(25-16)19-8-7-12-5-3-9-23-12/h1-6,9,14H,7-8,10H2,(H,19,20)
InChIKeyXTPDKOAWEGDTPD-UHFFFAOYSA-N
XLogP5.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine (CID 16583378) is 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is FC(F)Oc1ccccc1CSc1nnc(NCCc2cccs2)s1.
What is the InChIKey of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XTPDKOAWEGDTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS3/c17-14(18)22-13-6-2-1-4-11(13)10-24-16-21-20-15(25-16)19-8-7-12-5-3-9-23-12/h1-6,9,14H,7-8,10H2,(H,19,20).
What are the key properties of 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine?
5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 399.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16583378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).