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

C10H15F3N4OS — CID 107305698

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)8-14-9(19-15-8)17-3-1-2-16(4-5-17)6-7-18/h18H,1-7H2
InChIKeyWIQUWZSWUOVSMV-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.06
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107305698) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol
PubChem CID107305698
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)8-14-9(19-15-8)17-3-1-2-16(4-5-17)6-7-18/h18H,1-7H2
InChIKeyWIQUWZSWUOVSMV-UHFFFAOYSA-N
XLogP1.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
CID 107304322
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305659
2-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305662
2-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305672
2-[2-Hydroxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305676
2-[Propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305679
2-[Butyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305680
2-[Pentan-3-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305683
2-[Cyclobutyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305753
2-[2,2-Difluoroethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107484087
2-[2,2-Difluoroethyl-(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484110
2-[2,2-Difluoroethyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484111

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol (CID 107305698) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is WIQUWZSWUOVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c11-10(12,13)8-14-9(19-15-8)17-3-1-2-16(4-5-17)6-7-18/h18H,1-7H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 296.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107305698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).