N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide

C19H22F3N5O2S — CID 3889750

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H22F3N5O2S/c1-2-16-24-25-18(30-16)23-15(28)6-7-17(29)27-10-8-26(9-11-27)14-5-3-4-13(12-14)19(20,21)22/h3-5,12H,2,6-11H2,1H3,(H,23,25,28)
InChIKeyMHIYLRKTNZLGFO-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.19
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (PubChem CID 3889750) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
PubChem CID3889750
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
SMILESCCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C19H22F3N5O2S/c1-2-16-24-25-18(30-16)23-15(28)6-7-17(29)27-10-8-26(9-11-27)14-5-3-4-13(12-14)19(20,21)22/h3-5,12H,2,6-11H2,1H3,(H,23,25,28)
InChIKeyMHIYLRKTNZLGFO-UHFFFAOYSA-N
XLogP3.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 1400831
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 1396983
4-(4-ethylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 940949
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 154738743
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55577902
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 46246198
(4-ethylthiadiazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 34829975
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 2956194

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide (CID 3889750) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is CCc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
The InChIKey is MHIYLRKTNZLGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-2-16-24-25-18(30-16)23-15(28)6-7-17(29)27-10-8-26(9-11-27)14-5-3-4-13(12-14)19(20,21)22/h3-5,12H,2,6-11H2,1H3,(H,23,25,28).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide has a molecular weight of 441.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 3889750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).