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

C11H17F3N4OS — CID 119044194

IUPAC3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol
SMILESOCCCN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)9-15-16-10(20-9)18-5-1-3-17(6-7-18)4-2-8-19/h19H,1-8H2
InChIKeyQDSIISCQSPHLQS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.45
Rot. Bonds4

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

3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol (PubChem CID 119044194) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol
PubChem CID119044194
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol
SMILESOCCCN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)9-15-16-10(20-9)18-5-1-3-17(6-7-18)4-2-8-19/h19H,1-8H2
InChIKeyQDSIISCQSPHLQS-UHFFFAOYSA-N
XLogP1.45
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol (CID 119044194) is 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol is OCCCN1CCCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol?
The InChIKey is QDSIISCQSPHLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c12-11(13,14)9-15-16-10(20-9)18-5-1-3-17(6-7-18)4-2-8-19/h19H,1-8H2.
What are the key properties of 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol?
3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol has a molecular weight of 310.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]propan-1-ol is sourced from PubChem (CID 119044194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).