(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

C18H15BrClN5OS — CID 40980206

IUPAC(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
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1Cl)S2
InChIInChI=1S/C18H15BrClN5OS/c1-10-22-23-18-25(10)24-15(11-5-3-2-4-6-11)16(27-18)17(26)21-14-8-7-12(19)9-13(14)20/h2-9,15-16,24H,1H3,(H,21,26)/t15-,16+/m0/s1
InChIKeyRNAGZECJLZITRR-JKSUJKDBSA-N
MW464.78 g/mol
LogP4.40
Rot. Bonds3

About (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

(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 (PubChem CID 40980206) has the molecular formula C18H15BrClN5OS and a molecular weight of 464.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40980206
Molecular FormulaC18H15BrClN5OS
Molecular Weight464.78 g/mol
Exact Mass462.99
IUPAC Name(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
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1Cl)S2
InChIInChI=1S/C18H15BrClN5OS/c1-10-22-23-18-25(10)24-15(11-5-3-2-4-6-11)16(27-18)17(26)21-14-8-7-12(19)9-13(14)20/h2-9,15-16,24H,1H3,(H,21,26)/t15-,16+/m0/s1
InChIKeyRNAGZECJLZITRR-JKSUJKDBSA-N
XLogP4.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(6S,7R)-N-(2-chlorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979030
(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,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
(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
(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
(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
(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-(2-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186272
(6S,7S)-3-methyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979028
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1Cl)S2.
What is the InChIKey of (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?
The InChIKey is RNAGZECJLZITRR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15BrClN5OS/c1-10-22-23-18-25(10)24-15(11-5-3-2-4-6-11)16(27-18)17(26)21-14-8-7-12(19)9-13(14)20/h2-9,15-16,24H,1H3,(H,21,26)/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.78 g/mol, XLogP of 4.40, 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-2-chlorophenyl)-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 40980206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).