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

C15H15ClF3N5OS — CID 166224856

IUPACN-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H15ClF3N5OS/c16-11-3-1-10(2-4-11)9-20-13(25)23-5-7-24(8-6-23)14-22-21-12(26-14)15(17,18)19/h1-4H,5-9H2,(H,20,25)
InChIKeyWQNQWOKSWXCYRE-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.24
Rot. Bonds3

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

N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 166224856) has the molecular formula C15H15ClF3N5OS and a molecular weight of 405.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID166224856
Molecular FormulaC15H15ClF3N5OS
Molecular Weight405.83 g/mol
Exact Mass405.06
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H15ClF3N5OS/c16-11-3-1-10(2-4-11)9-20-13(25)23-5-7-24(8-6-23)14-22-21-12(26-14)15(17,18)19/h1-4H,5-9H2,(H,20,25)
InChIKeyWQNQWOKSWXCYRE-UHFFFAOYSA-N
XLogP3.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.24
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
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
N-(1-ethyltriazol-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 72891903
N-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108899252
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
N-benzyl-4-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113106629
4-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 41199851
N-[(4-chlorophenyl)methyl]-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107948
N-[(4-chlorophenyl)methyl]-4-quinolin-8-ylpiperazine-1-carboxamide
CID 113107984
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 166224856) is N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is O=C(NCc1ccc(Cl)cc1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is WQNQWOKSWXCYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5OS/c16-11-3-1-10(2-4-11)9-20-13(25)23-5-7-24(8-6-23)14-22-21-12(26-14)15(17,18)19/h1-4H,5-9H2,(H,20,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 405.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166224856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).