(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

C23H27N5O2S — CID 40981389

IUPAC(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
SMILESCCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H27N5O2S/c1-5-19-25-26-23-28(19)27-20(16-9-11-17(12-10-16)30-6-2)21(31-23)22(29)24-18-13-14(3)7-8-15(18)4/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyFWQMEHQQUHCYPO-RTWAWAEBSA-N
MW437.57 g/mol
LogP4.25
Rot. Bonds6

About (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

(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 (PubChem CID 40981389) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40981389
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(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
SMILESCCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H27N5O2S/c1-5-19-25-26-23-28(19)27-20(16-9-11-17(12-10-16)30-6-2)21(31-23)22(29)24-18-13-14(3)7-8-15(18)4/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyFWQMEHQQUHCYPO-RTWAWAEBSA-N
XLogP4.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981038
(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
(6S,7R)-6-(4-ethoxyphenyl)-N-(2-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981588
(6S,7R)-N-(2,4-dimethylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644140
(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
(6S,7S)-3-ethyl-N-(2-methylphenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643978
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981304
(6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981529
(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
N-(2,3-dimethylphenyl)-6-(4-ethoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230908
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of (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?
The InChIKey is FWQMEHQQUHCYPO-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-19-25-26-23-28(19)27-20(16-9-11-17(12-10-16)30-6-2)21(31-23)22(29)24-18-13-14(3)7-8-15(18)4/h7-13,20-21,27H,5-6H2,1-4H3,(H,24,29)/t20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40981389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).