(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

C19H17BrClN5OS — CID 40979805

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C19H17BrClN5OS/c1-10-9-14(7-8-15(10)20)22-18(27)17-16(12-3-5-13(21)6-4-12)25-26-11(2)23-24-19(26)28-17/h3-9,16-17,25H,1-2H3,(H,22,27)/t16-,17-/m1/s1
InChIKeyVGEDFHNTPKGZKU-IAGOWNOFSA-N
MW478.80 g/mol
LogP4.71
Rot. Bonds3

About (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

(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 (PubChem CID 40979805) has the molecular formula C19H17BrClN5OS and a molecular weight of 478.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40979805
Molecular FormulaC19H17BrClN5OS
Molecular Weight478.80 g/mol
Exact Mass477.00
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C19H17BrClN5OS/c1-10-9-14(7-8-15(10)20)22-18(27)17-16(12-3-5-13(21)6-4-12)25-26-11(2)23-24-19(26)28-17/h3-9,16-17,25H,1-2H3,(H,22,27)/t16-,17-/m1/s1
InChIKeyVGEDFHNTPKGZKU-IAGOWNOFSA-N
XLogP4.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
N,6-bis(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 12007985
(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
(6R,7S)-6-(4-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979821
(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979691
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
(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
(6S,7S)-N-(3-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979677
(6S,7S)-N-(4-bromophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979681
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979720
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of (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?
The InChIKey is VGEDFHNTPKGZKU-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17BrClN5OS/c1-10-9-14(7-8-15(10)20)22-18(27)17-16(12-3-5-13(21)6-4-12)25-26-11(2)23-24-19(26)28-17/h3-9,16-17,25H,1-2H3,(H,22,27)/t16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.80 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).