N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

C15H15F3N4O2S — CID 1399512

IUPACN-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H15F3N4O2S/c1-8-5-9(2)7-10(6-8)19-11(23)3-4-12(24)20-14-22-21-13(25-14)15(16,17)18/h5-7H,3-4H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyKCHBIXAZEAVVIK-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.53
Rot. Bonds5

About N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide

N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 1399512) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID1399512
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC NameN-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H15F3N4O2S/c1-8-5-9(2)7-10(6-8)19-11(23)3-4-12(24)20-14-22-21-13(25-14)15(16,17)18/h5-7H,3-4H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyKCHBIXAZEAVVIK-UHFFFAOYSA-N
XLogP3.53
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 3535317
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
N-cyclopropyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 943075
methyl 5-oxo-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoate
CID 126796489
3-pyridin-4-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 60507342
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
N-cyclopentyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 940931
3-cyclopentyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52569880
N-cyclooctyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4977394
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 697557

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 1399512) is N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is Cc1cc(C)cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is KCHBIXAZEAVVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c1-8-5-9(2)7-10(6-8)19-11(23)3-4-12(24)20-14-22-21-13(25-14)15(16,17)18/h5-7H,3-4H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 372.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 1399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).