(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

C21H22ClN5OS — CID 40965950

IUPAC(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
SMILESCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2
InChIInChI=1S/C21H22ClN5OS/c1-4-17-24-25-21-27(17)26-18(14-8-10-15(22)11-9-14)19(29-21)20(28)23-16-7-5-6-12(2)13(16)3/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyQNHAJNSSNDNKCK-OALUTQOASA-N
MW427.96 g/mol
LogP4.51
Rot. Bonds4

About (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

(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 (PubChem CID 40965950) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40965950
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name(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
SMILESCCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2
InChIInChI=1S/C21H22ClN5OS/c1-4-17-24-25-21-27(17)26-18(14-8-10-15(22)11-9-14)19(29-21)20(28)23-16-7-5-6-12(2)13(16)3/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyQNHAJNSSNDNKCK-OALUTQOASA-N
XLogP4.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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)-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,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
(6S,7R)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981440
(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965692
(6S,7R)-6-(4-chlorophenyl)-3-ethyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644160
(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
N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 46262486
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)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670141
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
(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cccc(C)c1C)S2.
What is the InChIKey of (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?
The InChIKey is QNHAJNSSNDNKCK-OALUTQOASA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-4-17-24-25-21-27(17)26-18(14-8-10-15(22)11-9-14)19(29-21)20(28)23-16-7-5-6-12(2)13(16)3/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.96 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40965950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).