(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

C22H22F3N5O2S — CID 40981419

IUPAC(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
SMILESCCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-8-10-16(11-9-13)32-4-2)19(33-21)20(31)26-15-7-5-6-14(12-15)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m1/s1
InChIKeyFJNBYJXFLJRKMA-RTBURBONSA-N
MW477.51 g/mol
LogP4.66
Rot. Bonds6

About (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

(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 (PubChem CID 40981419) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40981419
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name(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
SMILESCCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-8-10-16(11-9-13)32-4-2)19(33-21)20(31)26-15-7-5-6-14(12-15)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m1/s1
InChIKeyFJNBYJXFLJRKMA-RTBURBONSA-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

Analyze (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 with MolForge

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Related Compounds

(6R,7S)-3-ethyl-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981462
3-ethyl-6-(4-ethylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096358
(6S,7S)-3-ethyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981434
(6S,7R)-3-ethyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981432
(6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005371
(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
(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)-6-(4-ethoxyphenyl)-N-(3-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981536
(6R,7R)-N-(3-chloro-4-methylphenyl)-6-(4-ethoxyphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965835
3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088060
(6S,7S)-3-ethyl-N-(3-methylphenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (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?
The InChIKey is FJNBYJXFLJRKMA-RTBURBONSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-3-17-27-28-21-30(17)29-18(13-8-10-16(11-9-13)32-4-2)19(33-21)20(31)26-15-7-5-6-14(12-15)22(23,24)25/h5-12,18-19,29H,3-4H2,1-2H3,(H,26,31)/t18-,19-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 40981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).