2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol

C18H23F3N2O3S — CID 143622051

IUPAC2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3
InChIKeyDHMRDJIZBZOJIK-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.34
Rot. Bonds11

About 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol

2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol (PubChem CID 143622051) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
PubChem CID143622051
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
SMILESCCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3
InChIKeyDHMRDJIZBZOJIK-UHFFFAOYSA-N
XLogP4.34
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143621975
(2S)-2-amino-2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24860850
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
(3S)-3-amino-3-[5-[4-(3-butoxypropoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]butanoic acid
CID 59149536
(2S)-2-amino-2-[5-[4-(4-phenylbutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384290
2-amino-2-[5-[4-[4-(2,4-difluorophenoxy)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539111
(2S)-2-amino-2-[5-[4-[4-(2-fluorophenyl)butoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384333
(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[5-(2,4,5-trifluorophenyl)pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384315
2-amino-2-[5-[4-[2-[2-(4-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68537212
(2S)-2-amino-2-[5-[4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 24861035
2-methyl-2-[5-[4-(2-pentoxyethoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-ol
CID 143622049
2-amino-2-[5-[4-[5-(2,6-difluorophenoxy)pentoxy]-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 68539714

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol (CID 143622051) is 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol is CCCOCCCCOc1ccc(-c2nnc(CCO)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
The InChIKey is DHMRDJIZBZOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-2-9-25-10-3-4-11-26-15-6-5-13(12-14(15)18(19,20)21)17-23-22-16(27-17)7-8-24/h5-6,12,24H,2-4,7-11H2,1H3.
What are the key properties of 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol?
2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol has a molecular weight of 404.45 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol is sourced from PubChem (CID 143622051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).