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

C21H23N5O2S — CID 40979311

IUPAC(6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-12-6-5-7-17(13(12)2)22-20(27)19-18(15-8-10-16(28-4)11-9-15)25-26-14(3)23-24-21(26)29-19/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19-/m0/s1
InChIKeyIYMSDRPTJZWHQC-OALUTQOASA-N
MW409.52 g/mol
LogP3.61
Rot. Bonds4

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

(6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979311) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979311
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-12-6-5-7-17(13(12)2)22-20(27)19-18(15-8-10-16(28-4)11-9-15)25-26-14(3)23-24-21(26)29-19/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19-/m0/s1
InChIKeyIYMSDRPTJZWHQC-OALUTQOASA-N
XLogP3.61
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-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)-6-(4-methoxyphenyl)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979273
(6R,7S)-N-(3-chloro-2-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979244
(6S,7R)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980260
(6R,7R)-N-(2,3-dimethylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644115
(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979283
N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132129
(6R,7R)-N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979228
N,6-bis(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186211
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40520449
N-(5-chloro-2-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186223
(6S,7R)-6-(4-methoxyphenyl)-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979249
(6S,7S)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979006

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979311) is (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-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)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is IYMSDRPTJZWHQC-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-6-5-7-17(13(12)2)22-20(27)19-18(15-8-10-16(28-4)11-9-15)25-26-14(3)23-24-21(26)29-19/h5-11,18-19,25H,1-4H3,(H,22,27)/t18-,19-/m0/s1.
What are the key properties of (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).