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

C27H27N5O2S — CID 41005651

IUPAC(6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N5O2S/c1-3-19-11-15-21(16-12-19)28-26(33)25-24(20-13-9-18(2)10-14-20)31-32-23(29-30-27(32)35-25)17-34-22-7-5-4-6-8-22/h4-16,24-25,31H,3,17H2,1-2H3,(H,28,33)/t24-,25+/m1/s1
InChIKeyZSIVHEMJYJDVDT-RPBOFIJWSA-N
MW485.61 g/mol
LogP5.13
Rot. Bonds7

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

(6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 41005651) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-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-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID41005651
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name(6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N5O2S/c1-3-19-11-15-21(16-12-19)28-26(33)25-24(20-13-9-18(2)10-14-20)31-32-23(29-30-27(32)35-25)17-34-22-7-5-4-6-8-22/h4-16,24-25,31H,3,17H2,1-2H3,(H,28,33)/t24-,25+/m1/s1
InChIKeyZSIVHEMJYJDVDT-RPBOFIJWSA-N
XLogP5.13
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-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

(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-(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-(2-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005628
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
(6S,7S)-6-(4-ethylphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644386
(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
(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
(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
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 17132135
(6S,7S)-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 41005436

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-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-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 41005651) is (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-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-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-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-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is ZSIVHEMJYJDVDT-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-3-19-11-15-21(16-12-19)28-26(33)25-24(20-13-9-18(2)10-14-20)31-32-23(29-30-27(32)35-25)17-34-22-7-5-4-6-8-22/h4-16,24-25,31H,3,17H2,1-2H3,(H,28,33)/t24-,25+/m1/s1.
What are the key properties of (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(4-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 41005651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).