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

C14H12BrF3N4O2S — CID 3535317

IUPACN-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)ccc1Br
InChIInChI=1S/C14H12BrF3N4O2S/c1-7-6-8(2-3-9(7)15)19-10(23)4-5-11(24)20-13-22-21-12(25-13)14(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyIRIGMMOCOWHNHP-UHFFFAOYSA-N
MW437.24 g/mol
LogP3.99
Rot. Bonds5

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

N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 3535317) has the molecular formula C14H12BrF3N4O2S and a molecular weight of 437.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
PubChem CID3535317
Molecular FormulaC14H12BrF3N4O2S
Molecular Weight437.24 g/mol
Exact Mass435.98
IUPAC NameN-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)ccc1Br
InChIInChI=1S/C14H12BrF3N4O2S/c1-7-6-8(2-3-9(7)15)19-10(23)4-5-11(24)20-13-22-21-12(25-13)14(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyIRIGMMOCOWHNHP-UHFFFAOYSA-N
XLogP3.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1399512
N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N'-(1,3-thiazol-2-yl)butanediamide
CID 86874838
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
N-(4-bromo-3-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9165178
N-(4-bromo-3-methylphenyl)-5-(carbamoylamino)pentanamide
CID 29206931
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
2-(4-bromo-3-methylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009815
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
N-cyclopentyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 940931
N-(4-bromo-3-methylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467598
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-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide (CID 3535317) is N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is Cc1cc(NC(=O)CCC(=O)Nc2nnc(C(F)(F)F)s2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
The InChIKey is IRIGMMOCOWHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O2S/c1-7-6-8(2-3-9(7)15)19-10(23)4-5-11(24)20-13-22-21-12(25-13)14(16,17)18/h2-3,6H,4-5H2,1H3,(H,19,23)(H,20,22,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide?
N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 437.24 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 3535317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).