2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol

C15H19ClFN3OS — CID 111432053

IUPAC2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol
SMILESCC(C)CN(Cc1nnsc1Cl)CC(O)c1ccc(F)cc1
InChIInChI=1S/C15H19ClFN3OS/c1-10(2)7-20(8-13-15(16)22-19-18-13)9-14(21)11-3-5-12(17)6-4-11/h3-6,10,14,21H,7-9H2,1-2H3
InChIKeyHGBHMRBSNRKONZ-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.52
Rot. Bonds7

About 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol

2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol (PubChem CID 111432053) has the molecular formula C15H19ClFN3OS and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol
PubChem CID111432053
Molecular FormulaC15H19ClFN3OS
Molecular Weight343.86 g/mol
Exact Mass343.09
IUPAC Name2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol
SMILESCC(C)CN(Cc1nnsc1Cl)CC(O)c1ccc(F)cc1
InChIInChI=1S/C15H19ClFN3OS/c1-10(2)7-20(8-13-15(16)22-19-18-13)9-14(21)11-3-5-12(17)6-4-11/h3-6,10,14,21H,7-9H2,1-2H3
InChIKeyHGBHMRBSNRKONZ-UHFFFAOYSA-N
XLogP3.52
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-(2-methylpropyl)amino]ethanol
CID 111462210
N-[(5-chlorothiadiazol-4-yl)methyl]-N,2-dimethylpropan-1-amine
CID 43625556
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]-N,N-dimethylacetamide
CID 111462207
2-[ethyl(2-methylpropyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 54949371
N-tert-butyl-2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]acetamide
CID 111462190
1-(4-fluorophenyl)-2-[2-methylpropyl-(5-methylpyrimidin-2-yl)amino]ethanol
CID 133411082
2-[bis(2-methylpropyl)amino]-1-pyridin-4-ylethanol
CID 82216500
2-[bis(2-methylpropyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217067
1-(4-fluorophenyl)-2-[2-methylpropyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol
CID 120900668
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol (CID 111432053) is 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol is CC(C)CN(Cc1nnsc1Cl)CC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is HGBHMRBSNRKONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3OS/c1-10(2)7-20(8-13-15(16)22-19-18-13)9-14(21)11-3-5-12(17)6-4-11/h3-6,10,14,21H,7-9H2,1-2H3.
What are the key properties of 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol?
2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 343.86 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiadiazol-4-yl)methyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 111432053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).