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

C27H25N5O3S — CID 40978848

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H25N5O3S/c1-16-9-14-21(15-17(16)2)28-25(33)23-22(18-10-12-20(13-11-18)26(34)35-3)31-32-24(29-30-27(32)36-23)19-7-5-4-6-8-19/h4-15,22-23,31H,1-3H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyLQCDLJMWPLLOKD-GOTSBHOMSA-N
MW499.60 g/mol
LogP4.75
Rot. Bonds5

About 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

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 (PubChem CID 40978848) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID40978848
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H25N5O3S/c1-16-9-14-21(15-17(16)2)28-25(33)23-22(18-10-12-20(13-11-18)26(34)35-3)31-32-24(29-30-27(32)36-23)19-7-5-4-6-8-19/h4-15,22-23,31H,1-3H3,(H,28,33)/t22-,23-/m0/s1
InChIKeyLQCDLJMWPLLOKD-GOTSBHOMSA-N
XLogP4.75
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980421
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
(6S,7R)-N-(3-chloro-4-methylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980296
(6S,7S)-N-(3,4-dimethylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980169
(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
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,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-(3-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088219
(6R,7S)-N-(3,4-dimethylphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643921
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 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?
The InChIKey is LQCDLJMWPLLOKD-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-16-9-14-21(15-17(16)2)28-25(33)23-22(18-10-12-20(13-11-18)26(34)35-3)31-32-24(29-30-27(32)36-23)19-7-5-4-6-8-19/h4-15,22-23,31H,1-3H3,(H,28,33)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.60 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40978848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).