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

C32H22N2S — CID 122464515

IUPAC2-(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
SMILESCC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc4ccccc4s3)c21
InChIInChI=1S/C32H22N2S/c1-32(2)22-11-5-3-9-20(22)29-23(32)17-15-19-16-18-26-30(28(19)29)21-10-4-7-13-25(21)34(26)31-33-24-12-6-8-14-27(24)35-31/h3-18H,1-2H3
InChIKeyLHCJIURIUFPWAM-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.85
Rot. Bonds1

About 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

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 (PubChem CID 122464515) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID122464515
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name2-(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
SMILESCC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc4ccccc4s3)c21
InChIInChI=1S/C32H22N2S/c1-32(2)22-11-5-3-9-20(22)29-23(32)17-15-19-16-18-26-30(28(19)29)21-10-4-7-13-25(21)34(26)31-33-24-12-6-8-14-27(24)35-31/h3-18H,1-2H3
InChIKeyLHCJIURIUFPWAM-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-(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 with MolForge

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Related Compounds

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
2-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-1,3-benzothiazole
CID 122464529
2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
CID 90249801
17,17-dimethyl-9-quinazolin-2-yl-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-undecaene
CID 122464270
17,17-dimethyl-9-(4-phenylquinazolin-2-yl)-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-undecaene
CID 122464909
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
17,17-dimethyl-9-(9-phenylcarbazol-4-yl)-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-undecaene
CID 122464687
14,14-dimethyl-9-pyrimidin-2-yl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118502300
9-(3H-indol-7-yl)-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-undecaene
CID 122464320
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580373
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
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130231202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc4ccccc4s3)c21.
What is the InChIKey of 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?
The InChIKey is LHCJIURIUFPWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-32(2)22-11-5-3-9-20(22)29-23(32)17-15-19-16-18-26-30(28(19)29)21-10-4-7-13-25(21)34(26)31-33-24-12-6-8-14-27(24)35-31/h3-18H,1-2H3.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 122464515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).