(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H22F3N5O2S — CID 40981416

IUPAC(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-9-11-14(12-10-13)32-4-2)19(33-21)20(31)26-16-8-6-5-7-15(16)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m0/s1
InChIKeyHDKHTWPFQMZBET-OALUTQOASA-N
MW477.51 g/mol
LogP4.66
Rot. Bonds6

About (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981416) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981416
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-9-11-14(12-10-13)32-4-2)19(33-21)20(31)26-16-8-6-5-7-15(16)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m0/s1
InChIKeyHDKHTWPFQMZBET-OALUTQOASA-N
XLogP4.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,7S)-3-ethyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981397
(6S,7R)-3-ethyl-6-(4-ethylphenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981471
(6R,7R)-6-(4-ethoxyphenyl)-3-ethyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981419
(6R,7S)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981375
(6S,7S)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981376
(6R,7R)-6-(4-fluorophenyl)-3-propyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981373
(6S,7R)-3-ethyl-N-(2-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644228
(6R,7S)-N-(2,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981389
(6R,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644157
(6R,7S)-N-(4-ethoxyphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965777
(6S,7R)-N-(2-chlorophenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981564
(6R,7R)-N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965731

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981416) is (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc([C@@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is HDKHTWPFQMZBET-OALUTQOASA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-9-11-14(12-10-13)32-4-2)19(33-21)20(31)26-16-8-6-5-7-15(16)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m0/s1.
What are the key properties of (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-(4-ethoxyphenyl)-3-ethyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).