2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole

C32H22N2S — CID 122464525

IUPAC2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(ccc4c5ccccc5n(-c5nc6ccccc6s5)c34)cc21
InChIInChI=1S/C32H22N2S/c1-32(2)25-11-5-3-9-20(25)24-18-23-19(17-26(24)32)15-16-22-21-10-4-7-13-28(21)34(30(22)23)31-33-27-12-6-8-14-29(27)35-31/h3-18H,1-2H3
InChIKeyYZQCGWRCNLJXHO-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.85
Rot. Bonds1

About 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole

2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole (PubChem CID 122464525) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
PubChem CID122464525
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2cc3c(ccc4c5ccccc5n(-c5nc6ccccc6s5)c34)cc21
InChIInChI=1S/C32H22N2S/c1-32(2)25-11-5-3-9-20(25)24-18-23-19(17-26(24)32)15-16-22-21-10-4-7-13-28(21)34(30(22)23)31-33-27-12-6-8-14-29(27)35-31/h3-18H,1-2H3
InChIKeyYZQCGWRCNLJXHO-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 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-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

2-(16-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole
CID 122465359
22,22-dimethyl-3-(1-methylbenzimidazol-2-yl)-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122464562
2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
CID 122465341
22,22-dimethyl-3-quinazolin-2-yl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122464290
2-(12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)-1,3-benzothiazole
CID 122464537
2-(17,17-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464515
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaen-9-yl)-1,3-benzothiazole
CID 122464552
11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole
CID 121385351
9-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]carbazole
CID 118595114
2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
CID 166582827
12-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-2-pyridinyl)phenyl]indolo[2,3-a]carbazole
CID 121385344
4-[6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-2-pyridinyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122537534

Frequently Asked Questions

What is the IUPAC name of 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole (CID 122464525) is 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc3c(ccc4c5ccccc5n(-c5nc6ccccc6s5)c34)cc21.
What is the InChIKey of 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole?
The InChIKey is YZQCGWRCNLJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-32(2)25-11-5-3-9-20(25)24-18-23-19(17-26(24)32)15-16-22-21-10-4-7-13-28(21)34(30(22)23)31-33-27-12-6-8-14-29(27)35-31/h3-18H,1-2H3.
What are the key properties of 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole?
2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-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 2-(16,16-dimethyl-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 122464525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).