2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C15H16F3N3OS2 — CID 3301541

IUPAC2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16F3N3OS2/c1-14(2,3)11(22)19-12-20-21-13(24-12)23-8-9-5-4-6-10(7-9)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,22)
InChIKeyNZIQHPZNYCTZDI-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.83
Rot. Bonds4

About 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 3301541) has the molecular formula C15H16F3N3OS2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID3301541
Molecular FormulaC15H16F3N3OS2
Molecular Weight375.44 g/mol
Exact Mass375.07
IUPAC Name2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16F3N3OS2/c1-14(2,3)11(22)19-12-20-21-13(24-12)23-8-9-5-4-6-10(7-9)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,22)
InChIKeyNZIQHPZNYCTZDI-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 3301541) is 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NZIQHPZNYCTZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS2/c1-14(2,3)11(22)19-12-20-21-13(24-12)23-8-9-5-4-6-10(7-9)15(16,17)18/h4-7H,8H2,1-3H3,(H,19,20,22).
What are the key properties of 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 375.44 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 3301541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).