methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate

C26H23N5O3S — CID 22332469

IUPACmethyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-34-25(33)20-14-12-18(13-15-20)21-22(24(32)27-16-17-8-4-2-5-9-17)35-26-29-28-23(31(26)30-21)19-10-6-3-7-11-19/h2-15,21-22,30H,16H2,1H3,(H,27,32)
InChIKeyQWEYBKVVXFXBFG-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.81
Rot. Bonds6

About methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate

methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate (PubChem CID 22332469) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
PubChem CID22332469
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Namemethyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-34-25(33)20-14-12-18(13-15-20)21-22(24(32)27-16-17-8-4-2-5-9-17)35-26-29-28-23(31(26)30-21)19-10-6-3-7-11-19/h2-15,21-22,30H,16H2,1H3,(H,27,32)
InChIKeyQWEYBKVVXFXBFG-UHFFFAOYSA-N
XLogP3.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate 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
methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 17078706
(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
methyl 4-[(6R,7R)-7-[(2,6-dimethylphenyl)carbamoyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 40978847
(6R,7S)-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980735
methyl 4-[(6S,7S)-7-[(3,4-dimethylphenyl)carbamoyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 40978848
(6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981187
N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088362
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
(6S,7R)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980856
(6R,7R)-N,6-bis(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978860
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The IUPAC name of 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) is methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate is COC(=O)c1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The InChIKey is QWEYBKVVXFXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-34-25(33)20-14-12-18(13-15-20)21-22(24(32)27-16-17-8-4-2-5-9-17)35-26-29-28-23(31(26)30-21)19-10-6-3-7-11-19/h2-15,21-22,30H,16H2,1H3,(H,27,32).
What are the key properties of methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate has a molecular weight of 485.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate is sourced from PubChem (CID 22332469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).