N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

C14H12BrClF3N5OS — CID 166349031

IUPACN-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H12BrClF3N5OS/c15-8-5-9(16)7-10(6-8)20-12(25)23-1-3-24(4-2-23)13-22-21-11(26-13)14(17,18)19/h5-7H,1-4H2,(H,20,25)
InChIKeyLBWWLDGVPYJEPM-UHFFFAOYSA-N
MW470.70 g/mol
LogP4.33
Rot. Bonds2

About N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 166349031) has the molecular formula C14H12BrClF3N5OS and a molecular weight of 470.70 g/mol. Its IUPAC name is N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID166349031
Molecular FormulaC14H12BrClF3N5OS
Molecular Weight470.70 g/mol
Exact Mass468.96
IUPAC NameN-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H12BrClF3N5OS/c15-8-5-9(16)7-10(6-8)20-12(25)23-1-3-24(4-2-23)13-22-21-11(26-13)14(17,18)19/h5-7H,1-4H2,(H,20,25)
InChIKeyLBWWLDGVPYJEPM-UHFFFAOYSA-N
XLogP4.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166225098
N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166224856
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
N-(1-ethyltriazol-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 72891903
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 46972572
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 86987803
methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
CID 91651214
4-(6-chloro-4-oxo-1,3-benzothiazin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 134130759
4-pyrazin-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 136576917

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 166349031) is N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is O=C(Nc1cc(Cl)cc(Br)c1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is LBWWLDGVPYJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClF3N5OS/c15-8-5-9(16)7-10(6-8)20-12(25)23-1-3-24(4-2-23)13-22-21-11(26-13)14(17,18)19/h5-7H,1-4H2,(H,20,25).
What are the key properties of N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 470.70 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chlorophenyl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166349031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).