4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

C12H9BrF3N3O3S — CID 38783115

IUPAC4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cc(OC)c1Br
InChIInChI=1S/C12H9BrF3N3O3S/c1-21-6-3-5(4-7(22-2)8(6)13)9(20)17-11-19-18-10(23-11)12(14,15)16/h3-4H,1-2H3,(H,17,19,20)
InChIKeyUHYFCVAUZLCODI-UHFFFAOYSA-N
MW412.19 g/mol
LogP3.59
Rot. Bonds4

About 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 38783115) has the molecular formula C12H9BrF3N3O3S and a molecular weight of 412.19 g/mol. Its IUPAC name is 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID38783115
Molecular FormulaC12H9BrF3N3O3S
Molecular Weight412.19 g/mol
Exact Mass410.95
IUPAC Name4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cc(OC)c1Br
InChIInChI=1S/C12H9BrF3N3O3S/c1-21-6-3-5(4-7(22-2)8(6)13)9(20)17-11-19-18-10(23-11)12(14,15)16/h3-4H,1-2H3,(H,17,19,20)
InChIKeyUHYFCVAUZLCODI-UHFFFAOYSA-N
XLogP3.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
2-(2-oxopropyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 162150154
1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 11246047
5-bromo-2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2225350
3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 103598210
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 118706991
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782405
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
3-bromo-5-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18076244
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 38783115) is 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UHYFCVAUZLCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O3S/c1-21-6-3-5(4-7(22-2)8(6)13)9(20)17-11-19-18-10(23-11)12(14,15)16/h3-4H,1-2H3,(H,17,19,20).
What are the key properties of 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 412.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 38783115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).