(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione

C24H23N3OS — CID 11361630

IUPAC(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione
SMILESCc1ccc(N2C[C@]3(c4ccccc4)N(C)C(=S)ON3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H23N3OS/c1-18-13-15-21(16-14-18)26-17-24(20-11-7-4-8-12-20)25(2)23(29)28-27(24)22(26)19-9-5-3-6-10-19/h3-16,22H,17H2,1-2H3/t22-,24-/m0/s1
InChIKeyJSOAXESTIBGRBL-UPVQGACJSA-N
MW401.54 g/mol
LogP4.83
Rot. Bonds3

About (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione

(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione (PubChem CID 11361630) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione.

Molecular Properties

Compound Name(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione
PubChem CID11361630
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione
SMILESCc1ccc(N2C[C@]3(c4ccccc4)N(C)C(=S)ON3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C24H23N3OS/c1-18-13-15-21(16-14-18)26-17-24(20-11-7-4-8-12-20)25(2)23(29)28-27(24)22(26)19-9-5-3-6-10-19/h3-16,22H,17H2,1-2H3/t22-,24-/m0/s1
InChIKeyJSOAXESTIBGRBL-UPVQGACJSA-N
XLogP4.83
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione?
The IUPAC name of (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione (CID 11361630) is (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione.
What is the SMILES notation for (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione?
The canonical SMILES for (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione is Cc1ccc(N2C[C@]3(c4ccccc4)N(C)C(=S)ON3[C@H]2c2ccccc2)cc1.
What is the InChIKey of (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione?
The InChIKey is JSOAXESTIBGRBL-UPVQGACJSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-18-13-15-21(16-14-18)26-17-24(20-11-7-4-8-12-20)25(2)23(29)28-27(24)22(26)19-9-5-3-6-10-19/h3-16,22H,17H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione?
(5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione has a molecular weight of 401.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-1-methyl-6-(4-methylphenyl)-5,7a-diphenyl-5,7-dihydroimidazo[1,5-b][1,2,4]oxadiazole-2-thione is sourced from PubChem (CID 11361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).