5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane

C87H103N9O14S2 — CID 159698132

IUPAC5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane
SMILESC.CCCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)C4)cc3s2)cc1.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCNCC5)C4)cc3s2)cc1
InChIInChI=1S/C43H48N4O7S.C24H29N3O2S.C19H22N2O5.CH4/c1-45(2)28-8-6-27(7-9-28)41-44-37-14-12-32(26-40(37)55-41)54-34-23-33(24-34)53-30-16-19-46(20-17-30)18-4-3-5-21-52-31-11-13-35-36(25-31)43(51)47(42(35)50)38-15-10-29(48)22-39(38)49;1-27(2)17-5-3-16(4-6-17)24-26-22-8-7-19(15-23(22)30-24)29-21-13-20(14-21)28-18-9-11-25-12-10-18;1-2-3-4-5-10-26-12-6-7-13-14(11-12)19(25)21(18(13)24)15-8-9-16(22)20-17(15)23;/h6-9,11-14,25-26,30,33-34,38H,3-5,10,15-24H2,1-2H3;3-8,15,18,20-21,25H,9-14H2,1-2H3;6-7,11,15H,2-5,8-10H2,1H3,(H,20,22,23);1H4
InChIKeyMXGVORWSEGNKOK-UHFFFAOYSA-N
MW1562.96 g/mol
LogP14.35
Rot. Bonds27

About 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane

5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane (PubChem CID 159698132) has the molecular formula C87H103N9O14S2 and a molecular weight of 1562.96 g/mol. Its IUPAC name is 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane.

Molecular Properties

Compound Name5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane
PubChem CID159698132
Molecular FormulaC87H103N9O14S2
Molecular Weight1562.96 g/mol
Exact Mass1561.71
IUPAC Name5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane
SMILESC.CCCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)C4)cc3s2)cc1.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCNCC5)C4)cc3s2)cc1
InChIInChI=1S/C43H48N4O7S.C24H29N3O2S.C19H22N2O5.CH4/c1-45(2)28-8-6-27(7-9-28)41-44-37-14-12-32(26-40(37)55-41)54-34-23-33(24-34)53-30-16-19-46(20-17-30)18-4-3-5-21-52-31-11-13-35-36(25-31)43(51)47(42(35)50)38-15-10-29(48)22-39(38)49;1-27(2)17-5-3-16(4-6-17)24-26-22-8-7-19(15-23(22)30-24)29-21-13-20(14-21)28-18-9-11-25-12-10-18;1-2-3-4-5-10-26-12-6-7-13-14(11-12)19(25)21(18(13)24)15-8-9-16(22)20-17(15)23;/h6-9,11-14,25-26,30,33-34,38H,3-5,10,15-24H2,1-2H3;3-8,15,18,20-21,25H,9-14H2,1-2H3;6-7,11,15H,2-5,8-10H2,1H3,(H,20,22,23);1H4
InChIKeyMXGVORWSEGNKOK-UHFFFAOYSA-N
XLogP14.35
TPSA257.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.96
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane 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-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane?
The IUPAC name of 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane (CID 159698132) is 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane.
What is the SMILES notation for 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane?
The canonical SMILES for 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane is C.CCCCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)C4)cc3s2)cc1.CN(C)c1ccc(-c2nc3ccc(OC4CC(OC5CCNCC5)C4)cc3s2)cc1.
What is the InChIKey of 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane?
The InChIKey is MXGVORWSEGNKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O7S.C24H29N3O2S.C19H22N2O5.CH4/c1-45(2)28-8-6-27(7-9-28)41-44-37-14-12-32(26-40(37)55-41)54-34-23-33(24-34)53-30-16-19-46(20-17-30)18-4-3-5-21-52-31-11-13-35-36(25-31)43(51)47(42(35)50)38-15-10-29(48)22-39(38)49;1-27(2)17-5-3-16(4-6-17)24-26-22-8-7-19(15-23(22)30-24)29-21-13-20(14-21)28-18-9-11-25-12-10-18;1-2-3-4-5-10-26-12-6-7-13-14(11-12)19(25)21(18(13)24)15-8-9-16(22)20-17(15)23;/h6-9,11-14,25-26,30,33-34,38H,3-5,10,15-24H2,1-2H3;3-8,15,18,20-21,25H,9-14H2,1-2H3;6-7,11,15H,2-5,8-10H2,1H3,(H,20,22,23);1H4.
What are the key properties of 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane?
5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane has a molecular weight of 1562.96 g/mol, XLogP of 14.35, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;N,N-dimethyl-4-[6-(3-piperidin-4-yloxycyclobutyl)oxy-1,3-benzothiazol-2-yl]aniline;2-(2,6-dioxopiperidin-3-yl)-5-hexoxyisoindole-1,3-dione;methane is sourced from PubChem (CID 159698132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).