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

C20H20FN5OS — CID 40980007

IUPAC(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5OS/c1-11-4-5-12(2)16(10-11)22-19(27)18-17(14-6-8-15(21)9-7-14)25-26-13(3)23-24-20(26)28-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyLXYIODACSHQJCO-ROUUACIJSA-N
MW397.48 g/mol
LogP3.74
Rot. Bonds3

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

(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980007) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-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-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980007
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5OS/c1-11-4-5-12(2)16(10-11)22-19(27)18-17(14-6-8-15(21)9-7-14)25-26-13(3)23-24-20(26)28-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyLXYIODACSHQJCO-ROUUACIJSA-N
XLogP3.74
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-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,7R)-N-(2,4-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979869
N-(2,4-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088099
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979720
(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
6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088264
(6R,7R)-N-(2,4-dimethylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980139
(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979926
N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230884
(6S,7R)-N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651355
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978948
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
(6R,7S)-N-(5-chloro-2-methylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005284

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-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-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980007) is (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-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-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-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-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1ccc(C)c(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is LXYIODACSHQJCO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-11-4-5-12(2)16(10-11)22-19(27)18-17(14-6-8-15(21)9-7-14)25-26-13(3)23-24-20(26)28-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1.
What are the key properties of (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).