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

C23H26ClN5O2S — CID 41005328

IUPAC(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2
InChIInChI=1S/C23H26ClN5O2S/c1-5-6-19-26-27-23-29(19)28-20(15-8-10-18(31-4)16(24)12-15)21(32-23)22(30)25-17-9-7-13(2)11-14(17)3/h7-12,20-21,28H,5-6H2,1-4H3,(H,25,30)/t20-,21+/m1/s1
InChIKeyUVKVCZXSXSALAA-RTWAWAEBSA-N
MW472.01 g/mol
LogP4.91
Rot. Bonds6

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

(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 41005328) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID41005328
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2
InChIInChI=1S/C23H26ClN5O2S/c1-5-6-19-26-27-23-29(19)28-20(15-8-10-18(31-4)16(24)12-15)21(32-23)22(30)25-17-9-7-13(2)11-14(17)3/h7-12,20-21,28H,5-6H2,1-4H3,(H,25,30)/t20-,21+/m1/s1
InChIKeyUVKVCZXSXSALAA-RTWAWAEBSA-N
XLogP4.91
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132113
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981304
6-(3-chloro-4-methoxyphenyl)-N-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132099
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981340
6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132104
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005324
6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088264
(6S,7R)-N-(2,4-dimethylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644140
6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088408
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980767
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670148
(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981247

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 41005328) is (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-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)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(C)cc1C)S2.
What is the InChIKey of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is UVKVCZXSXSALAA-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-5-6-19-26-27-23-29(19)28-20(15-8-10-18(31-4)16(24)12-15)21(32-23)22(30)25-17-9-7-13(2)11-14(17)3/h7-12,20-21,28H,5-6H2,1-4H3,(H,25,30)/t20-,21+/m1/s1.
What are the key properties of (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(2,4-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 41005328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).