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

C30H30N4O3S — CID 2386992

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)S[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-18-6-8-20(9-7-18)25(35)26-24(19-10-12-22(13-11-19)28(36)37-5)33-34-27(31-32-29(34)38-26)21-14-16-23(17-15-21)30(2,3)4/h6-17,24,26,33H,1-5H3/t24-,26+/m0/s1
InChIKeyFUYFDAVKOPHXDM-AZGAKELHSA-N
MW526.66 g/mol
LogP5.98
Rot. Bonds5

About 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

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 (PubChem CID 2386992) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID2386992
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)S[C@H]2C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H30N4O3S/c1-18-6-8-20(9-7-18)25(35)26-24(19-10-12-22(13-11-19)28(36)37-5)33-34-27(31-32-29(34)38-26)21-14-16-23(17-15-21)30(2,3)4/h6-17,24,26,33H,1-5H3/t24-,26+/m0/s1
InChIKeyFUYFDAVKOPHXDM-AZGAKELHSA-N
XLogP5.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
(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
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)-6-(4-chlorophenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
CID 2374906
(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)-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-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088202
(6S,7R)-6-(4-methylphenyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980405
(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
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccc(C(C)(C)C)cc3)S[C@H]2C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FUYFDAVKOPHXDM-AZGAKELHSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-18-6-8-20(9-7-18)25(35)26-24(19-10-12-22(13-11-19)28(36)37-5)33-34-27(31-32-29(34)38-26)21-14-16-23(17-15-21)30(2,3)4/h6-17,24,26,33H,1-5H3/t24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.66 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2386992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).