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

C22H24ClN5OS — CID 40981529

IUPAC(6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2
InChIInChI=1S/C22H24ClN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-8-10-16(23)11-9-15)20(30-22)21(29)24-17-12-13(2)6-7-14(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyAHEJWHYLTVOSON-UXHICEINSA-N
MW441.99 g/mol
LogP4.90
Rot. Bonds5

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

(6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981529) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is (6R,7S)-6-(4-chlorophenyl)-N-(2,5-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-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981529
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name(6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2
InChIInChI=1S/C22H24ClN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-8-10-16(23)11-9-15)20(30-22)21(29)24-17-12-13(2)6-7-14(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyAHEJWHYLTVOSON-UXHICEINSA-N
XLogP4.90
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-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,7S)-N-(5-chloro-2-methylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005284
(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
(6R,7S)-N-(2,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981389
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979720
(6R,7R)-6-(4-ethylphenyl)-N-(2-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644375
(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
(6S,7S)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644326
(6S,7R)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644324
(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
(6R,7S)-6-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981521
(6S,7S)-6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965950
6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096255

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-(4-chlorophenyl)-N-(2,5-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-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981529) is (6R,7S)-6-(4-chlorophenyl)-N-(2,5-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-(4-chlorophenyl)-N-(2,5-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-(4-chlorophenyl)-N-(2,5-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(Cl)cc1)[C@@H](C(=O)Nc1cc(C)ccc1C)S2.
What is the InChIKey of (6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is AHEJWHYLTVOSON-UXHICEINSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-8-10-16(23)11-9-15)20(30-22)21(29)24-17-12-13(2)6-7-14(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1.
What are the key properties of (6R,7S)-6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-6-(4-chlorophenyl)-N-(2,5-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 441.99 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-(4-chlorophenyl)-N-(2,5-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 40981529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).