2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one

C15H15F3N2OS — CID 2997744

IUPAC2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)14(11-7-3-1-4-8-11)19-13(21)20-10-6-2-5-9-12(20)22-14/h1,3-4,7-9H,2,5-6,10H2,(H,19,21)
InChIKeyIWJPJJGWCQBIIU-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.19
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one

2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one (PubChem CID 2997744) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
PubChem CID2997744
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12
InChIInChI=1S/C15H15F3N2OS/c16-15(17,18)14(11-7-3-1-4-8-11)19-13(21)20-10-6-2-5-9-12(20)22-14/h1,3-4,7-9H,2,5-6,10H2,(H,19,21)
InChIKeyIWJPJJGWCQBIIU-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one with MolForge

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Related Compounds

2-phenyl-2-(trifluoromethyl)-2,3,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4(6H)-one
CID 2999735
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
4-Phenyl-6-trifluoromethyl-3,4-dihydropyrimidin-2(1 h)-one
CID 15263505
1,3-Dimethyl-6-phenyl-6-(trifluoromethyl)-1,3,5-triazaperhydroine-2,4-dione
CID 3095904
1-Carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea
CID 89185035
6-Ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
CID 169580150
3-(4-Fluorophenyl)-2,6-dimethylthiomorpholine-4-carboxamide
CID 177255539
3-(4-Fluorophenyl)thiomorpholine-4-carboxamide
CID 177255572
(2R)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752139
(2S)-2-phenyl-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752140
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752142
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 752144

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one (CID 2997744) is 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one is O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The InChIKey is IWJPJJGWCQBIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c16-15(17,18)14(11-7-3-1-4-8-11)19-13(21)20-10-6-2-5-9-12(20)22-14/h1,3-4,7-9H,2,5-6,10H2,(H,19,21).
What are the key properties of 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one has a molecular weight of 328.36 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one is sourced from PubChem (CID 2997744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).