(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol

C17H21F3N4OS — CID 51584974

IUPAC(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
SMILESCc1ccc([C@H](O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c(C)c1
InChIInChI=1S/C17H21F3N4OS/c1-11-3-4-13(12(2)9-11)14(25)10-23-5-7-24(8-6-23)16-22-21-15(26-16)17(18,19)20/h3-4,9,14,25H,5-8,10H2,1-2H3/t14-/m1/s1
InChIKeyIPZBKHXSWGRMCZ-CQSZACIVSA-N
MW386.44 g/mol
LogP3.03
Rot. Bonds4

About (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol

(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol (PubChem CID 51584974) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
PubChem CID51584974
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
SMILESCc1ccc([C@H](O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c(C)c1
InChIInChI=1S/C17H21F3N4OS/c1-11-3-4-13(12(2)9-11)14(25)10-23-5-7-24(8-6-23)16-22-21-15(26-16)17(18,19)20/h3-4,9,14,25H,5-8,10H2,1-2H3/t14-/m1/s1
InChIKeyIPZBKHXSWGRMCZ-CQSZACIVSA-N
XLogP3.03
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenyl)morpholine
CID 71913733
1-(2,5-Dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 46968086
1-(2,4-Dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 46968085
(1R)-1-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 51584907
(1S)-1-(2,5-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 51584908
(1R)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 51584973
1-(4-Methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 86799524
1-Phenyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-YL]piperazin-1-YL}ethanol
CID 91841713
(2R)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenyl)morpholine
CID 97069784
(2S)-4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dimethylphenyl)morpholine
CID 97069785
(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 99698089
(1R)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 99698090

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol (CID 51584974) is (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol is Cc1ccc([C@H](O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c(C)c1.
What is the InChIKey of (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol?
The InChIKey is IPZBKHXSWGRMCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-11-3-4-13(12(2)9-11)14(25)10-23-5-7-24(8-6-23)16-22-21-15(26-16)17(18,19)20/h3-4,9,14,25H,5-8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol?
(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol has a molecular weight of 386.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 51584974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).