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

C24H19BrN4O2S — CID 25403346

IUPAC[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
SMILESCOc1ccccc1-c1nnc2n1N[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)S2
InChIInChI=1S/C24H19BrN4O2S/c1-31-19-10-6-5-9-18(19)23-26-27-24-29(23)28-20(15-11-13-17(25)14-12-15)22(32-24)21(30)16-7-3-2-4-8-16/h2-14,20,22,28H,1H3/t20-,22+/m1/s1
InChIKeyPLNOJDOMRHVEDZ-IRLDBZIGSA-N
MW507.41 g/mol
LogP5.36
Rot. Bonds5

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

[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone (PubChem CID 25403346) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
PubChem CID25403346
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Name[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone
SMILESCOc1ccccc1-c1nnc2n1N[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)S2
InChIInChI=1S/C24H19BrN4O2S/c1-31-19-10-6-5-9-18(19)23-26-27-24-29(23)28-20(15-11-13-17(25)14-12-15)22(32-24)21(30)16-7-3-2-4-8-16/h2-14,20,22,28H,1H3/t20-,22+/m1/s1
InChIKeyPLNOJDOMRHVEDZ-IRLDBZIGSA-N
XLogP5.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(6R)-3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052140
N-(2-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186272
methyl 4-[(6S,7R)-3-(4-tert-butylphenyl)-7-(4-methylbenzoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 2386992
N-hydroxy-4-[(6S)-3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149028
N-hydroxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzeneamine oxide
CID 163149024
(6S,7R)-N-(4-bromophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980198
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,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-fluorophenyl)methanone
CID 2389121
(6S,7S)-N-(2-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979741
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)-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

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone?
The IUPAC name of [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone (CID 25403346) is [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone.
What is the SMILES notation for [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone?
The canonical SMILES for [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone is COc1ccccc1-c1nnc2n1N[C@H](c1ccc(Br)cc1)[C@@H](C(=O)c1ccccc1)S2.
What is the InChIKey of [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone?
The InChIKey is PLNOJDOMRHVEDZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-31-19-10-6-5-9-18(19)23-26-27-24-29(23)28-20(15-11-13-17(25)14-12-15)22(32-24)21(30)16-7-3-2-4-8-16/h2-14,20,22,28H,1H3/t20-,22+/m1/s1.
What are the key properties of [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone?
[(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone has a molecular weight of 507.41 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-6-(4-bromophenyl)-3-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-phenylmethanone is sourced from PubChem (CID 25403346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).