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

C14H23F3N4OS — CID 119044197

IUPAC3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H23F3N4OS/c1-3-13(22,4-2)10-20-6-5-7-21(9-8-20)12-19-18-11(23-12)14(15,16)17/h22H,3-10H2,1-2H3
InChIKeyFUTUCXYOERYYNZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.62
Rot. Bonds5

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

3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol (PubChem CID 119044197) has the molecular formula C14H23F3N4OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol
PubChem CID119044197
Molecular FormulaC14H23F3N4OS
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H23F3N4OS/c1-3-13(22,4-2)10-20-6-5-7-21(9-8-20)12-19-18-11(23-12)14(15,16)17/h22H,3-10H2,1-2H3
InChIKeyFUTUCXYOERYYNZ-UHFFFAOYSA-N
XLogP2.62
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol (CID 119044197) is 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol is CCC(O)(CC)CN1CCCN(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]methyl]pentan-3-ol?
The InChIKey is FUTUCXYOERYYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4OS/c1-3-13(22,4-2)10-20-6-5-7-21(9-8-20)12-19-18-11(23-12)14(15,16)17/h22H,3-10H2,1-2H3.
What are the key properties of 3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol?
3-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]methyl]pentan-3-ol has a molecular weight of 352.43 g/mol, XLogP of 2.62, 5 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]methyl]pentan-3-ol is sourced from PubChem (CID 119044197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).