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

C25H21N5O3S — CID 17078706

IUPACmethyl 4-[3-phenyl-7-(phenylcarbamoyl)-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)Nc2ccccc2)cc1
InChIInChI=1S/C25H21N5O3S/c1-33-24(32)18-14-12-16(13-15-18)20-21(23(31)26-19-10-6-3-7-11-19)34-25-28-27-22(30(25)29-20)17-8-4-2-5-9-17/h2-15,20-21,29H,1H3,(H,26,31)
InChIKeyCCIHLQDPGVHALP-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.13
Rot. Bonds5

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

methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate (PubChem CID 17078706) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
PubChem CID17078706
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Namemethyl 4-[3-phenyl-7-(phenylcarbamoyl)-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)Nc2ccccc2)cc1
InChIInChI=1S/C25H21N5O3S/c1-33-24(32)18-14-12-16(13-15-18)20-21(23(31)26-19-10-6-3-7-11-19)34-25-28-27-22(30(25)29-20)17-8-4-2-5-9-17/h2-15,20-21,29H,1H3,(H,26,31)
InChIKeyCCIHLQDPGVHALP-UHFFFAOYSA-N
XLogP4.13
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-phenyl-7-(phenylcarbamoyl)-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

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
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
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)-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
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
(6R,7S)-6-(4-chlorophenyl)-N,3-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979424
(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
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088202
N-(4-fluorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332453
6-(4-fluorophenyl)-N-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088219
(6S,7R)-N-(4-chlorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The IUPAC name of 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) is methyl 4-[3-phenyl-7-(phenylcarbamoyl)-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-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[3-phenyl-7-(phenylcarbamoyl)-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)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
The InChIKey is CCIHLQDPGVHALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-33-24(32)18-14-12-16(13-15-18)20-21(23(31)26-19-10-6-3-7-11-19)34-25-28-27-22(30(25)29-20)17-8-4-2-5-9-17/h2-15,20-21,29H,1H3,(H,26,31).
What are the key properties of methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate?
methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate has a molecular weight of 471.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-phenyl-7-(phenylcarbamoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate is sourced from PubChem (CID 17078706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).