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

C18H14BrClFN5OS — CID 40979926

IUPAC(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1Cl)S2
InChIInChI=1S/C18H14BrClFN5OS/c1-9-23-24-18-26(9)25-15(10-2-5-12(21)6-3-10)16(28-18)17(27)22-14-7-4-11(19)8-13(14)20/h2-8,15-16,25H,1H3,(H,22,27)/t15-,16+/m1/s1
InChIKeyJEZCPAAFCLQTGR-CVEARBPZSA-N
MW482.77 g/mol
LogP4.54
Rot. Bonds3

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

(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979926) has the molecular formula C18H14BrClFN5OS and a molecular weight of 482.77 g/mol. Its IUPAC name is (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979926
Molecular FormulaC18H14BrClFN5OS
Molecular Weight482.77 g/mol
Exact Mass480.98
IUPAC Name(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1Cl)S2
InChIInChI=1S/C18H14BrClFN5OS/c1-9-23-24-18-26(9)25-15(10-2-5-12(21)6-3-10)16(28-18)17(27)22-14-7-4-11(19)8-13(14)20/h2-8,15-16,25H,1H3,(H,22,27)/t15-,16+/m1/s1
InChIKeyJEZCPAAFCLQTGR-CVEARBPZSA-N
XLogP4.54
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.77
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-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

N-(4-bromo-2-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088074
(6S,7R)-N-(4-bromo-2-chlorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980206
(6R,7R)-N-(2,4-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979869
N-(2,4-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088099
(6S,7S)-N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980007
(6S,7R)-N-(4-bromo-2-fluorophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981128
(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,7S)-N-(2-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979705
(6S,7R)-N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651355
N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230884
(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979283
(6R,7R)-N-(3-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 40979761

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979926) is (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-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,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1Cl)S2.
What is the InChIKey of (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is JEZCPAAFCLQTGR-CVEARBPZSA-N. The full InChI is InChI=1S/C18H14BrClFN5OS/c1-9-23-24-18-26(9)25-15(10-2-5-12(21)6-3-10)16(28-18)17(27)22-14-7-4-11(19)8-13(14)20/h2-8,15-16,25H,1H3,(H,22,27)/t15-,16+/m1/s1.
What are the key properties of (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 482.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).