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

C21H22FN5OS — CID 40644204

IUPAC(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2
InChIInChI=1S/C21H22FN5OS/c1-4-17-24-25-21-27(17)26-18(14-6-8-15(22)9-7-14)19(29-21)20(28)23-16-10-5-12(2)13(3)11-16/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyDUKZHJSTEPWKNQ-RBUKOAKNSA-N
MW411.51 g/mol
LogP3.99
Rot. Bonds4

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

(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40644204) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40644204
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2
InChIInChI=1S/C21H22FN5OS/c1-4-17-24-25-21-27(17)26-18(14-6-8-15(22)9-7-14)19(29-21)20(28)23-16-10-5-12(2)13(3)11-16/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyDUKZHJSTEPWKNQ-RBUKOAKNSA-N
XLogP3.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643991
(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670176
(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670172
(6R,7S)-N-(3,4-dimethylphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643921
(6R,7R)-3-ethyl-N,6-bis(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644179
3-ethyl-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096312
(6S,7S)-3-ethyl-6-(4-ethylphenyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644034
N-(4-chlorophenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096308
N-(3-chlorophenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096306
(6R,7S)-N-(4-fluorophenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981685
(6R,7S)-N-(3,5-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643997
N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096328

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40644204) is (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2.
What is the InChIKey of (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is DUKZHJSTEPWKNQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-4-17-24-25-21-27(17)26-18(14-6-8-15(22)9-7-14)19(29-21)20(28)23-16-10-5-12(2)13(3)11-16/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19+/m0/s1.
What are the key properties of (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).