(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

C19H18BrN5OS — CID 40979681

IUPAC(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
SMILESCc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H18BrN5OS/c1-11-3-5-13(6-4-11)16-17(27-19-23-22-12(2)25(19)24-16)18(26)21-15-9-7-14(20)8-10-15/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17-/m0/s1
InChIKeyRJWRPDFATZSUSM-IRXDYDNUSA-N
MW444.36 g/mol
LogP4.06
Rot. Bonds3

About (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

(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 (PubChem CID 40979681) has the molecular formula C19H18BrN5OS and a molecular weight of 444.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40979681
Molecular FormulaC19H18BrN5OS
Molecular Weight444.36 g/mol
Exact Mass443.04
IUPAC Name(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
SMILESCc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H18BrN5OS/c1-11-3-5-13(6-4-11)16-17(27-19-23-22-12(2)25(19)24-16)18(26)21-15-9-7-14(20)8-10-15/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17-/m0/s1
InChIKeyRJWRPDFATZSUSM-IRXDYDNUSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is RJWRPDFATZSUSM-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18BrN5OS/c1-11-3-5-13(6-4-11)16-17(27-19-23-22-12(2)25(19)24-16)18(26)21-15-9-7-14(20)8-10-15/h3-10,16-17,24H,1-2H3,(H,21,26)/t16-,17-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 40979681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).