(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

C21H23N5OS — CID 40643978

IUPAC(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
SMILESCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1C)S2
InChIInChI=1S/C21H23N5OS/c1-4-17-23-24-21-26(17)25-18(15-11-9-13(2)10-12-15)19(28-21)20(27)22-16-8-6-5-7-14(16)3/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19-/m0/s1
InChIKeyUQVDZNDXNYSEFJ-OALUTQOASA-N
MW393.52 g/mol
LogP3.86
Rot. Bonds4

About (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

(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 (PubChem CID 40643978) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40643978
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(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
SMILESCCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1C)S2
InChIInChI=1S/C21H23N5OS/c1-4-17-23-24-21-26(17)25-18(15-11-9-13(2)10-12-15)19(28-21)20(27)22-16-8-6-5-7-14(16)3/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19-/m0/s1
InChIKeyUQVDZNDXNYSEFJ-OALUTQOASA-N
XLogP3.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,7S)-6-(4-chlorophenyl)-3-ethyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644166
(6R,7S)-3-ethyl-6-(4-methylphenyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643953
(6R,7R)-6-(4-ethylphenyl)-N-(2-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644375
(6S,7S)-3-ethyl-N-(4-methylphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643902
(6S,7R)-3-ethyl-N-(2-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644228
(6S,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 40643998
(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
6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096255
(6S,7S)-6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965950
(6S,7S)-3-ethyl-N-(3-methylphenyl)-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643982
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nnc2n1N[C@@H](c1ccc(C)cc1)[C@@H](C(=O)Nc1ccccc1C)S2.
What is the InChIKey of (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?
The InChIKey is UQVDZNDXNYSEFJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N5OS/c1-4-17-23-24-21-26(17)25-18(15-11-9-13(2)10-12-15)19(28-21)20(27)22-16-8-6-5-7-14(16)3/h5-12,18-19,25H,4H2,1-3H3,(H,22,27)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40643978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).