(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C25H23N5O2S — CID 40979408

IUPAC(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-8-12-19(13-9-16)26-24(31)22-21(17-10-14-20(32-2)15-11-17)29-30-23(27-28-25(30)33-22)18-6-4-3-5-7-18/h3-15,21-22,29H,1-2H3,(H,26,31)/t21-,22+/m1/s1
InChIKeyLPFPUWPVZACGSE-YADHBBJMSA-N
MW457.56 g/mol
LogP4.66
Rot. Bonds5

About (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979408) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979408
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O2S/c1-16-8-12-19(13-9-16)26-24(31)22-21(17-10-14-20(32-2)15-11-17)29-30-23(27-28-25(30)33-22)18-6-4-3-5-7-18/h3-15,21-22,29H,1-2H3,(H,26,31)/t21-,22+/m1/s1
InChIKeyLPFPUWPVZACGSE-YADHBBJMSA-N
XLogP4.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxyphenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078713
6-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088222
(6R,7R)-N,6-bis(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978860
6-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17082733
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088202
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005424
(6S,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005422
(6S,7R)-N-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979778
(6R,7S)-N-(2,6-dimethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651548
(6S,7R)-N-(3-chloro-4-methylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980296
(6S,7S)-N-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980854

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979408) is (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-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,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is LPFPUWPVZACGSE-YADHBBJMSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-8-12-19(13-9-16)26-24(31)22-21(17-10-14-20(32-2)15-11-17)29-30-23(27-28-25(30)33-22)18-6-4-3-5-7-18/h3-15,21-22,29H,1-2H3,(H,26,31)/t21-,22+/m1/s1.
What are the key properties of (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).