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

C26H25N5OS — CID 40980421

IUPAC(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H25N5OS/c1-16-9-12-19(13-10-16)22-23(25(32)27-21-14-11-17(2)18(3)15-21)33-26-29-28-24(31(26)30-22)20-7-5-4-6-8-20/h4-15,22-23,30H,1-3H3,(H,27,32)/t22-,23-/m1/s1
InChIKeyRRXAKDPOHJOOOF-DHIUTWEWSA-N
MW455.59 g/mol
LogP5.27
Rot. Bonds4

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

(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40980421) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40980421
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H25N5OS/c1-16-9-12-19(13-10-16)22-23(25(32)27-21-14-11-17(2)18(3)15-21)33-26-29-28-24(31(26)30-22)20-7-5-4-6-8-20/h4-15,22-23,30H,1-3H3,(H,27,32)/t22-,23-/m1/s1
InChIKeyRRXAKDPOHJOOOF-DHIUTWEWSA-N
XLogP5.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-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,6-bis(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978860
methyl 4-[(6S,7S)-7-[(3,4-dimethylphenyl)carbamoyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 40978848
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088202
(6S,7S)-N-(3,4-dimethylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980169
(6R,7S)-6-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979408
(6R,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643991
(6S,7S)-N-(3,5-dimethylphenyl)-6-(4-fluorophenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980601
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979602
(6S,7R)-N-(3-chloro-4-methylphenyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980296
(6R,7S)-N-(3,4-dimethylphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643921
N-(4-fluorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332453

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40980421) is (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-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)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is RRXAKDPOHJOOOF-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-16-9-12-19(13-10-16)22-23(25(32)27-21-14-11-17(2)18(3)15-21)33-26-29-28-24(31(26)30-22)20-7-5-4-6-8-20/h4-15,22-23,30H,1-3H3,(H,27,32)/t22-,23-/m1/s1.
What are the key properties of (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-N-(3,4-dimethylphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40980421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).