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

C21H22ClN5OS — CID 92670141

IUPAC(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN5OS/c1-3-13-5-11-16(12-6-13)23-20(28)19-18(14-7-9-15(22)10-8-14)26-27-17(4-2)24-25-21(27)29-19/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyNMIGNXQDDHUPHZ-RTBURBONSA-N
MW427.96 g/mol
LogP4.45
Rot. Bonds5

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

(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 92670141) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID92670141
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN5OS/c1-3-13-5-11-16(12-6-13)23-20(28)19-18(14-7-9-15(22)10-8-14)26-27-17(4-2)24-25-21(27)29-19/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyNMIGNXQDDHUPHZ-RTBURBONSA-N
XLogP4.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-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

(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965652
N-(4-chlorophenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132124
N-(4-chlorophenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096308
(6S,7R)-6-(4-chlorophenyl)-3-ethyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644160
3-ethyl-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096312
(6S,7S)-3-ethyl-6-(4-ethylphenyl)-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644034
(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965712
(6R,7R)-3-ethyl-N,6-bis(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644179
(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
(6S,7R)-6-(4-ethylphenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644372
(6S,7S)-6-(4-chlorophenyl)-3-ethyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644166
(6S,7S)-N-(4-ethylphenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644306

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 92670141) is (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is NMIGNXQDDHUPHZ-RTBURBONSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-3-13-5-11-16(12-6-13)23-20(28)19-18(14-7-9-15(22)10-8-14)26-27-17(4-2)24-25-21(27)29-19/h5-12,18-19,26H,3-4H2,1-2H3,(H,23,28)/t18-,19-/m1/s1.
What are the key properties of (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 92670141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).