(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C26H25N5O2S — CID 41005479

IUPAC(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C26H25N5O2S/c1-17-13-18(2)15-20(14-17)27-25(32)24-23(19-9-5-3-6-10-19)30-31-22(28-29-26(31)34-24)16-33-21-11-7-4-8-12-21/h3-15,23-24,30H,16H2,1-2H3,(H,27,32)/t23-,24+/m1/s1
InChIKeyRIXXAWZUAFUYOC-RPWUZVMVSA-N
MW471.59 g/mol
LogP4.87
Rot. Bonds6

About (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 41005479) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID41005479
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C26H25N5O2S/c1-17-13-18(2)15-20(14-17)27-25(32)24-23(19-9-5-3-6-10-19)30-31-22(28-29-26(31)34-24)16-33-21-11-7-4-8-12-21/h3-15,23-24,30H,16H2,1-2H3,(H,27,32)/t23-,24+/m1/s1
InChIKeyRIXXAWZUAFUYOC-RPWUZVMVSA-N
XLogP4.87
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-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-(3-methylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132162
(6S,7S)-N,6-bis(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005684
6-(4-fluorophenyl)-N-(3-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132164
N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132149
(6S,7R)-N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005490
(6R,7S)-N-(4-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005483
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132179
(6R,7S)-6-(4-fluorophenyl)-N-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005611
(6R,7R)-N-(3-methoxyphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005685
(6S,7S)-N-(3-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005472
N-(3-chlorophenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132186
(6R,7R)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005433

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 41005479) is (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-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 (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1cc(C)cc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1.
What is the InChIKey of (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is RIXXAWZUAFUYOC-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-13-18(2)15-20(14-17)27-25(32)24-23(19-9-5-3-6-10-19)30-31-22(28-29-26(31)34-24)16-33-21-11-7-4-8-12-21/h3-15,23-24,30H,16H2,1-2H3,(H,27,32)/t23-,24+/m1/s1.
What are the key properties of (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 41005479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).