5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole

C32H22N2S — CID 122464404

IUPAC5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1c3ccccc3n(-c3ccc4scnc4c3)c21
InChIInChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)29-30(32)21-10-4-3-9-20(21)28-23-12-6-8-14-26(23)34(31(28)29)19-15-16-27-25(17-19)33-18-35-27/h3-18H,1-2H3
InChIKeyMCBJKIFAIICNTO-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.85
Rot. Bonds1

About 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole

5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole (PubChem CID 122464404) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole
PubChem CID122464404
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1c3ccccc3n(-c3ccc4scnc4c3)c21
InChIInChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)29-30(32)21-10-4-3-9-20(21)28-23-12-6-8-14-26(23)34(31(28)29)19-15-16-27-25(17-19)33-18-35-27/h3-18H,1-2H3
InChIKeyMCBJKIFAIICNTO-UHFFFAOYSA-N
XLogP8.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

6-(24,24-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 118502436
24-(3-fluoranthen-3-ylphenyl)-9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118580952
9-(9,9-dimethylfluoren-2-yl)-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635692
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984
18,18-dimethyl-9-(3-methylbenzimidazol-4-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464459
24,24-dimethyl-3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593145
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635199
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118488652
24,24-dimethyl-3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593238
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635681
9-(4-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118581003
9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634732

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole?
The IUPAC name of 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole (CID 122464404) is 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole?
The canonical SMILES for 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2c1c1ccccc1c1c3ccccc3n(-c3ccc4scnc4c3)c21.
What is the InChIKey of 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole?
The InChIKey is MCBJKIFAIICNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-32(2)24-13-7-5-11-22(24)29-30(32)21-10-4-3-9-20(21)28-23-12-6-8-14-26(23)34(31(28)29)19-15-16-27-25(17-19)33-18-35-27/h3-18H,1-2H3.
What are the key properties of 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole?
5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole has a molecular weight of 466.61 g/mol, XLogP of 8.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethyl-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzothiazole is sourced from PubChem (CID 122464404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).