(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

C26H24N4O2S — CID 25403315

IUPAC(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCCc1ccc(C(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-3-17-9-11-19(12-10-17)23(31)24-22(18-13-15-21(32-2)16-14-18)29-30-25(27-28-26(30)33-24)20-7-5-4-6-8-20/h4-16,22,24,29H,3H2,1-2H3/t22-,24+/m0/s1
InChIKeyMXMYQRSKMIBUJW-LADGPHEKSA-N
MW456.57 g/mol
LogP5.16
Rot. Bonds6

About (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 25403315) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID25403315
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCCc1ccc(C(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H24N4O2S/c1-3-17-9-11-19(12-10-17)23(31)24-22(18-13-15-21(32-2)16-14-18)29-30-25(27-28-26(30)33-24)20-7-5-4-6-8-20/h4-16,22,24,29H,3H2,1-2H3/t22-,24+/m0/s1
InChIKeyMXMYQRSKMIBUJW-LADGPHEKSA-N
XLogP5.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone with MolForge

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Related Compounds

(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029
(6S,7S)-N-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980854
N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088136
(6R,7S)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981025
6-(4-methoxyphenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078713
(6R,7R)-6-(4-methoxyphenyl)-N-(3-methoxypropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651562
methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 22332469
[(6S,7S)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 40637469
6-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17082733
(6R,7S)-N-(2,6-dimethylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651548
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408
6-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088222

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 25403315) is (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is CCc1ccc(C(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is MXMYQRSKMIBUJW-LADGPHEKSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-3-17-9-11-19(12-10-17)23(31)24-22(18-13-15-21(32-2)16-14-18)29-30-25(27-28-26(30)33-24)20-7-5-4-6-8-20/h4-16,22,24,29H,3H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 456.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 25403315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).