(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

C18H16BrN5OS — CID 40980198

IUPAC(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
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1)S2
InChIInChI=1S/C18H16BrN5OS/c1-11-21-22-18-24(11)23-15(12-5-3-2-4-6-12)16(26-18)17(25)20-14-9-7-13(19)8-10-14/h2-10,15-16,23H,1H3,(H,20,25)/t15-,16+/m0/s1
InChIKeyWLHYYHLVAWEZPE-JKSUJKDBSA-N
MW430.33 g/mol
LogP3.75
Rot. Bonds3

About (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

(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 (PubChem CID 40980198) has the molecular formula C18H16BrN5OS and a molecular weight of 430.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40980198
Molecular FormulaC18H16BrN5OS
Molecular Weight430.33 g/mol
Exact Mass429.03
IUPAC Name(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
SMILESCc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1)S2
InChIInChI=1S/C18H16BrN5OS/c1-11-21-22-18-24(11)23-15(12-5-3-2-4-6-12)16(26-18)17(25)20-14-9-7-13(19)8-10-14/h2-10,15-16,23H,1H3,(H,20,25)/t15-,16+/m0/s1
InChIKeyWLHYYHLVAWEZPE-JKSUJKDBSA-N
XLogP3.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(4-fluorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978994
(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,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
(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
N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088348
(6S,7S)-N-(4-bromophenyl)-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981114
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1)S2.
What is the InChIKey of (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?
The InChIKey is WLHYYHLVAWEZPE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H16BrN5OS/c1-11-21-22-18-24(11)23-15(12-5-3-2-4-6-12)16(26-18)17(25)20-14-9-7-13(19)8-10-14/h2-10,15-16,23H,1H3,(H,20,25)/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.33 g/mol, XLogP of 3.75, 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-bromophenyl)-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 40980198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).