(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

C19H18BrN5OS — CID 40980180

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccccc2)ccc1Br
InChIInChI=1S/C19H18BrN5OS/c1-11-10-14(8-9-15(11)20)21-18(26)17-16(13-6-4-3-5-7-13)24-25-12(2)22-23-19(25)27-17/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m0/s1
InChIKeyPCMRZYRGDVQOMN-DLBZAZTESA-N
MW444.36 g/mol
LogP4.06
Rot. Bonds3

About (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

(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 (PubChem CID 40980180) has the molecular formula C19H18BrN5OS and a molecular weight of 444.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40980180
Molecular FormulaC19H18BrN5OS
Molecular Weight444.36 g/mol
Exact Mass443.04
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccccc2)ccc1Br
InChIInChI=1S/C19H18BrN5OS/c1-11-10-14(8-9-15(11)20)21-18(26)17-16(13-6-4-3-5-7-13)24-25-12(2)22-23-19(25)27-17/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m0/s1
InChIKeyPCMRZYRGDVQOMN-DLBZAZTESA-N
XLogP4.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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,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-(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,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
(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
(6S,7S)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979006
(6R,7R)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979002
(6R,7S)-3-methyl-6-phenyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978966
(6R,7R)-N-(2,4-dimethylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980139
(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
(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
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978948

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccccc2)ccc1Br.
What is the InChIKey of (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?
The InChIKey is PCMRZYRGDVQOMN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18BrN5OS/c1-11-10-14(8-9-15(11)20)21-18(26)17-16(13-6-4-3-5-7-13)24-25-12(2)22-23-19(25)27-17/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.36 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40980180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).