(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C20H20BrN5O2S — CID 40979294

IUPAC(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-11-10-14(6-9-16(11)21)22-19(27)18-17(13-4-7-15(28-3)8-5-13)25-26-12(2)23-24-20(26)29-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyKQIKRNAOEPVDRA-ROUUACIJSA-N
MW474.38 g/mol
LogP4.06
Rot. Bonds4

About (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979294) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979294
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H20BrN5O2S/c1-11-10-14(6-9-16(11)21)22-19(27)18-17(13-4-7-15(28-3)8-5-13)25-26-12(2)23-24-20(26)29-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1
InChIKeyKQIKRNAOEPVDRA-ROUUACIJSA-N
XLogP4.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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Related Compounds

(6S,7S)-N-(4-bromo-3-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979661
N,6-bis(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186211
(6R,7R)-N-(4-bromo-3-methylphenyl)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979805
(6S,7R)-N-(4-bromo-3-methylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980180
(6S,7R)-6-(4-methoxyphenyl)-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979249
(6S,7R)-N-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979778
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005424
(6S,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005422
6-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088111
(6R,7R)-N-(4-fluorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979277
N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186204
(6R,7S)-6-(4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40520449

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979294) is (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is KQIKRNAOEPVDRA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-11-10-14(6-9-16(11)21)22-19(27)18-17(13-4-7-15(28-3)8-5-13)25-26-12(2)23-24-20(26)29-18/h4-10,17-18,25H,1-3H3,(H,22,27)/t17-,18-/m0/s1.
What are the key properties of (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).