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

C24H29N5OS — CID 40981652

IUPAC(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
InChIInChI=1S/C24H29N5OS/c1-5-7-20-26-27-24-29(20)28-21(18-10-8-17(6-2)9-11-18)22(31-24)23(30)25-19-13-15(3)12-16(4)14-19/h8-14,21-22,28H,5-7H2,1-4H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyGURQFIFTQAWUAU-FCHUYYIVSA-N
MW435.60 g/mol
LogP4.81
Rot. Bonds6

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

(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981652) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981652
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2
InChIInChI=1S/C24H29N5OS/c1-5-7-20-26-27-24-29(20)28-21(18-10-8-17(6-2)9-11-18)22(31-24)23(30)25-19-13-15(3)12-16(4)14-19/h8-14,21-22,28H,5-7H2,1-4H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyGURQFIFTQAWUAU-FCHUYYIVSA-N
XLogP4.81
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-6-(4-ethylphenyl)-N-(3-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644379
(6R,7S)-N-(3,5-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643997
(6S,7S)-N-(3,5-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643998
(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981256
(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
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
(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
(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
(6S,7R)-N-(3-chlorophenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005391
(6S,7S)-6-(4-ethylphenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005377

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981652) is (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-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 (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@@H](c1ccc(CC)cc1)[C@H](C(=O)Nc1cc(C)cc(C)c1)S2.
What is the InChIKey of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is GURQFIFTQAWUAU-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-5-7-20-26-27-24-29(20)28-21(18-10-8-17(6-2)9-11-18)22(31-24)23(30)25-19-13-15(3)12-16(4)14-19/h8-14,21-22,28H,5-7H2,1-4H3,(H,25,30)/t21-,22+/m0/s1.
What are the key properties of (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 435.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(3,5-dimethylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).