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

C16H17F3N2OS — CID 833027

IUPAC(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)NC(=O)N3CCCCC=C3S2)cc1
InChIInChI=1S/C16H17F3N2OS/c1-11-6-8-12(9-7-11)15(16(17,18)19)20-14(22)21-10-4-2-3-5-13(21)23-15/h5-9H,2-4,10H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyGMKACFOWSOIGBR-OAHLLOKOSA-N
MW342.39 g/mol
LogP4.49
Rot. Bonds1

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

(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one (PubChem CID 833027) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
PubChem CID833027
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)NC(=O)N3CCCCC=C3S2)cc1
InChIInChI=1S/C16H17F3N2OS/c1-11-6-8-12(9-7-11)15(16(17,18)19)20-14(22)21-10-4-2-3-5-13(21)23-15/h5-9H,2-4,10H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyGMKACFOWSOIGBR-OAHLLOKOSA-N
XLogP4.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenyl-2-(trifluoromethyl)-2,3,6,7,8,9-hexahydro-4H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2997744
2-(4-methylphenyl)-2-(trifluoromethyl)-2,3,6,7-tetrahydro-4H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
CID 3243678
2-(4-Methylphenyl)-2-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[2,1-b][1,3,5]thiadiazin-4-one
CID 2998050
(6R)-6-(p-tolyl)-6-(trifluoromethyl)-7-thia-1,3a,5-triaza-2,3,5,6-tetrahydro-4H-inden-4-one
CID 752145
3-(1-propan-2-ylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-one
CID 58885091
2-[4-[(3,3-Difluoroazetidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
CID 134584671
2-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]thiomorpholine-4-carboxamide
CID 134584974
3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one
CID 145101839
[2,5-difluoro-4-[1-(2-oxo-1H-imidazol-3-yl)ethyl]phenyl]methyl-[(4R)-4-methylsulfonio-4-phenylbutyl]azanium
CID 145101846
4-(2,2-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenylpiperidine-1-carboxamide
CID 170718387
2-(3,5-difluorophenyl)-4-methyl-N-[(E)-3-methylsulfanylprop-2-enyl]piperidine-1-carboxamide
CID 170718393
N-[(E)-4-methylsulfanylbut-3-en-2-yl]-2-phenyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 170718572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The IUPAC name of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one (CID 833027) is (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one.
What is the SMILES notation for (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one is Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N3CCCCC=C3S2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
The InChIKey is GMKACFOWSOIGBR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-11-6-8-12(9-7-11)15(16(17,18)19)20-14(22)21-10-4-2-3-5-13(21)23-15/h5-9H,2-4,10H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one?
(2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one has a molecular weight of 342.39 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7,8,9-tetrahydro-3H-[1,3,5]thiadiazino[3,2-a]azepin-4-one is sourced from PubChem (CID 833027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).