1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol

C13H15ClFN3O2S — CID 133430861

IUPAC1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
SMILESCOCCc1nsc(NCC(O)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H15ClFN3O2S/c1-20-5-4-12-17-13(21-18-12)16-7-11(19)8-2-3-9(14)10(15)6-8/h2-3,6,11,19H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyXKGSGUPOZVWOBX-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.66
Rot. Bonds7

About 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol (PubChem CID 133430861) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
PubChem CID133430861
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
SMILESCOCCc1nsc(NCC(O)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H15ClFN3O2S/c1-20-5-4-12-17-13(21-18-12)16-7-11(19)8-2-3-9(14)10(15)6-8/h2-3,6,11,19H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyXKGSGUPOZVWOBX-UHFFFAOYSA-N
XLogP2.66
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol with MolForge

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 133430857
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-(4-chloro-3-fluorophenyl)ethanol
CID 133430921
1-(4-chloro-3-fluorophenyl)-2-[(4-methylpyrimidin-2-yl)amino]ethanol
CID 133411967
N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133431092
1-(4-chloro-3-fluorophenyl)-2-[(6-fluoro-2-pyridinyl)amino]ethanol
CID 133411980
3-(2-methoxyethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 133369815
1-(4-chloro-3-fluorophenyl)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133430923
2-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,3-thiazole-5-sulfonamide
CID 133430912
N-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352584
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-(4-chloro-3-methoxyphenyl)-2-(2-methoxyethylamino)ethanol
CID 79699447

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol (CID 133430861) is 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol is COCCc1nsc(NCC(O)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol?
The InChIKey is XKGSGUPOZVWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-20-5-4-12-17-13(21-18-12)16-7-11(19)8-2-3-9(14)10(15)6-8/h2-3,6,11,19H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol has a molecular weight of 331.80 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol is sourced from PubChem (CID 133430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).