1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

C19H25F3N4O2S — CID 166224802

IUPAC1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c1C
InChIInChI=1S/C19H25F3N4O2S/c1-12-4-5-13(2)16(14(12)3)28-11-15(27)10-25-6-8-26(9-7-25)18-24-23-17(29-18)19(20,21)22/h4-5,15,27H,6-11H2,1-3H3
InChIKeyPKAIQHSTTDGULV-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 166224802) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID166224802
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC Name1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c1C
InChIInChI=1S/C19H25F3N4O2S/c1-12-4-5-13(2)16(14(12)3)28-11-15(27)10-25-6-8-26(9-7-25)18-24-23-17(29-18)19(20,21)22/h4-5,15,27H,6-11H2,1-3H3
InChIKeyPKAIQHSTTDGULV-UHFFFAOYSA-N
XLogP3.04
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
CID 18081701
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 97005567
(2S)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 95317688
1-(2,6-dimethylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2866483
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3583341
1-(4-phenylphenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 51312086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 166224802) is 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)CN2CCN(c3nnc(C(F)(F)F)s3)CC2)c1C.
What is the InChIKey of 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is PKAIQHSTTDGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-12-4-5-13(2)16(14(12)3)28-11-15(27)10-25-6-8-26(9-7-25)18-24-23-17(29-18)19(20,21)22/h4-5,15,27H,6-11H2,1-3H3.
What are the key properties of 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 430.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 166224802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).