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

C13H12F3N3OS — CID 2175175

IUPAC4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)11-18-19-12(21-11)17-10(20)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20)
InChIKeyLLVSPXVQTDMYKE-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.52
Rot. Bonds5

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

4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2175175) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2175175
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCCc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)11-18-19-12(21-11)17-10(20)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20)
InChIKeyLLVSPXVQTDMYKE-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyridin-4-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 60507342
4-(1H-indol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 38782444
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenylbutanamide
CID 847079
methyl 5-oxo-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoate
CID 126796489
N'-hydroxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]hexanediamide
CID 56944798
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
N'-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N-(2-phenylethyl)butanediamide
CID 2005532
2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 697557
2-(2,6-dichlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 38782502
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1399512

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2175175) is 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCCc1ccccc1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is LLVSPXVQTDMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-13(15,16)11-18-19-12(21-11)17-10(20)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,17,19,20).
What are the key properties of 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 315.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2175175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).