oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone

C19H22F3N3O2S — CID 25269224

IUPACoxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)14-2-3-16-15(12-14)23-18(28-16)25-7-1-6-24(8-9-25)17(26)13-4-10-27-11-5-13/h2-3,12-13H,1,4-11H2
InChIKeyOZCWSATZXOSWPW-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.78
Rot. Bonds2

About oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone

oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 25269224) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID25269224
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Nameoxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)14-2-3-16-15(12-14)23-18(28-16)25-7-1-6-24(8-9-25)17(26)13-4-10-27-11-5-13/h2-3,12-13H,1,4-11H2
InChIKeyOZCWSATZXOSWPW-UHFFFAOYSA-N
XLogP3.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone 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 oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone (CID 25269224) is oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone is O=C(C1CCOCC1)N1CCCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OZCWSATZXOSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c20-19(21,22)14-2-3-16-15(12-14)23-18(28-16)25-7-1-6-24(8-9-25)17(26)13-4-10-27-11-5-13/h2-3,12-13H,1,4-11H2.
What are the key properties of oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone?
oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 413.47 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 25269224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).