5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C31H36N2O2S — CID 91549202

IUPAC5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)Cc1ccc2nc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc2c1
InChIInChI=1S/C31H36N2O2S/c1-29(2,3)17-18-8-9-22-23(14-18)36-27(32-22)20-15-19-16-21-25-24(26(19)35-28(20)34)31(6,7)11-13-33(25)12-10-30(21,4)5/h8-9,14-16H,10-13,17H2,1-7H3
InChIKeyQMBVYUANSDADOG-UHFFFAOYSA-N
MW500.71 g/mol
LogP7.83
Rot. Bonds2

About 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 91549202) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID91549202
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC Name5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)Cc1ccc2nc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc2c1
InChIInChI=1S/C31H36N2O2S/c1-29(2,3)17-18-8-9-22-23(14-18)36-27(32-22)20-15-19-16-21-25-24(26(19)35-28(20)34)31(6,7)11-13-33(25)12-10-30(21,4)5/h8-9,14-16H,10-13,17H2,1-7H3
InChIKeyQMBVYUANSDADOG-UHFFFAOYSA-N
XLogP7.83
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 91549202) is 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(C)Cc1ccc2nc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc2c1.
What is the InChIKey of 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is QMBVYUANSDADOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-29(2,3)17-18-8-9-22-23(14-18)36-27(32-22)20-15-19-16-21-25-24(26(19)35-28(20)34)31(6,7)11-13-33(25)12-10-30(21,4)5/h8-9,14-16H,10-13,17H2,1-7H3.
What are the key properties of 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 500.71 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,2-dimethylpropyl)-1,3-benzothiazol-2-yl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 91549202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).