1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol

C11H17F3N4OS — CID 126766617

IUPAC1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCc1nsc(N2CCCN(CC(O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4OS/c1-8-15-10(20-16-8)18-4-2-3-17(5-6-18)7-9(19)11(12,13)14/h9,19H,2-7H2,1H3
InChIKeyRSUTYEQORYTKTO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.28
Rot. Bonds3

About 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 126766617) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID126766617
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCc1nsc(N2CCCN(CC(O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4OS/c1-8-15-10(20-16-8)18-4-2-3-17(5-6-18)7-9(19)11(12,13)14/h9,19H,2-7H2,1H3
InChIKeyRSUTYEQORYTKTO-UHFFFAOYSA-N
XLogP1.28
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-2-ol
CID 107305690
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanol
CID 107305698
2-[2,2-Difluoroethyl-(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484110
2-[2,2-Difluoroethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 107484247
2-[(3-Ethyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484410
2-[(3-Propyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484532
3-[[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 109968048
3-[[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 112272147
1-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethylamino]propan-2-ol
CID 113944057
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)piperazine-1-carboximidamide
CID 120054236

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol (CID 126766617) is 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is Cc1nsc(N2CCCN(CC(O)C(F)(F)F)CC2)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is RSUTYEQORYTKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-8-15-10(20-16-8)18-4-2-3-17(5-6-18)7-9(19)11(12,13)14/h9,19H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 310.35 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 126766617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).