4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

C122H142N22O15S6 — CID 159958811

IUPAC4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
SMILESCC[C@@H](O)c1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Oc2ncnc3sc4ccc(-c5ncco5)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4cccc(OC(N)=O)c4c23)CC1.NC(=O)c1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H24N4O3S.C21H22N4O2S.C21H25N3O3S.C21H27N3O2S.C19H22N4O3S.C19H22N4O2S/c22-19(26)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25;1-25(2)14-4-6-15(7-5-14)27-20-18-16-11-13(19-22-9-10-26-19)3-8-17(16)28-21(18)24-12-23-20;25-12-14-1-6-18-17(11-14)19-20(22-13-23-21(19)28-18)27-16-4-2-15(3-5-16)24-7-9-26-10-8-24;1-4-17(25)13-5-10-18-16(11-13)19-20(22-12-23-21(19)27-18)26-15-8-6-14(7-9-15)24(2)3;1-23(2)11-6-8-12(9-7-11)25-17-16-15-13(26-19(20)24)4-3-5-14(15)27-18(16)22-10-21-17;1-23(2)12-4-6-13(7-5-12)25-18-16-14-9-11(17(20)24)3-8-15(14)26-19(16)22-10-21-18/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,26);3,8-12,14-15H,4-7H2,1-2H3;1,6,11,13,15-16,25H,2-5,7-10,12H2;5,10-12,14-15,17,25H,4,6-9H2,1-3H3;3-5,10-12H,6-9H2,1-2H3,(H2,20,24);3,8-10,12-13H,4-7H2,1-2H3,(H2,20,24)/t;;;14?,15?,17-;;/m...1../s1
InChIKeyODBBINDGVUXLDE-CRGGPXJWSA-N
MW2349.02 g/mol
LogP22.36
Rot. Bonds25

About 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 159958811) has the molecular formula C122H142N22O15S6 and a molecular weight of 2349.02 g/mol. Its IUPAC name is 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
PubChem CID159958811
Molecular FormulaC122H142N22O15S6
Molecular Weight2349.02 g/mol
Exact Mass2346.93
IUPAC Name4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
SMILESCC[C@@H](O)c1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Oc2ncnc3sc4ccc(-c5ncco5)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4cccc(OC(N)=O)c4c23)CC1.NC(=O)c1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1
InChIInChI=1S/C21H24N4O3S.C21H22N4O2S.C21H25N3O3S.C21H27N3O2S.C19H22N4O3S.C19H22N4O2S/c22-19(26)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25;1-25(2)14-4-6-15(7-5-14)27-20-18-16-11-13(19-22-9-10-26-19)3-8-17(16)28-21(18)24-12-23-20;25-12-14-1-6-18-17(11-14)19-20(22-13-23-21(19)28-18)27-16-4-2-15(3-5-16)24-7-9-26-10-8-24;1-4-17(25)13-5-10-18-16(11-13)19-20(22-12-23-21(19)27-18)26-15-8-6-14(7-9-15)24(2)3;1-23(2)11-6-8-12(9-7-11)25-17-16-15-13(26-19(20)24)4-3-5-14(15)27-18(16)22-10-21-17;1-23(2)12-4-6-13(7-5-12)25-18-16-14-9-11(17(20)24)3-8-15(14)26-19(16)22-10-21-18/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,26);3,8-12,14-15H,4-7H2,1-2H3;1,6,11,13,15-16,25H,2-5,7-10,12H2;5,10-12,14-15,17,25H,4,6-9H2,1-3H3;3-5,10-12H,6-9H2,1-2H3,(H2,20,24);3,8-10,12-13H,4-7H2,1-2H3,(H2,20,24)/t;;;14?,15?,17-;;/m...1../s1
InChIKeyODBBINDGVUXLDE-CRGGPXJWSA-N
XLogP22.36
TPSA452.95 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds25
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.02
LogP ≤ 522.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The IUPAC name of 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (CID 159958811) is 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The canonical SMILES for 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is CC[C@@H](O)c1ccc2sc3ncnc(OC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Oc2ncnc3sc4ccc(-c5ncco5)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4ccc(C(N)=O)cc4c23)CC1.CN(C)C1CCC(Oc2ncnc3sc4cccc(OC(N)=O)c4c23)CC1.NC(=O)c1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.OCc1ccc2sc3ncnc(OC4CCC(N5CCOCC5)CC4)c3c2c1.
What is the InChIKey of 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The InChIKey is ODBBINDGVUXLDE-CRGGPXJWSA-N. The full InChI is InChI=1S/C21H24N4O3S.C21H22N4O2S.C21H25N3O3S.C21H27N3O2S.C19H22N4O3S.C19H22N4O2S/c22-19(26)13-1-6-17-16(11-13)18-20(23-12-24-21(18)29-17)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25;1-25(2)14-4-6-15(7-5-14)27-20-18-16-11-13(19-22-9-10-26-19)3-8-17(16)28-21(18)24-12-23-20;25-12-14-1-6-18-17(11-14)19-20(22-13-23-21(19)28-18)27-16-4-2-15(3-5-16)24-7-9-26-10-8-24;1-4-17(25)13-5-10-18-16(11-13)19-20(22-12-23-21(19)27-18)26-15-8-6-14(7-9-15)24(2)3;1-23(2)11-6-8-12(9-7-11)25-17-16-15-13(26-19(20)24)4-3-5-14(15)27-18(16)22-10-21-17;1-23(2)12-4-6-13(7-5-12)25-18-16-14-9-11(17(20)24)3-8-15(14)26-19(16)22-10-21-18/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,26);3,8-12,14-15H,4-7H2,1-2H3;1,6,11,13,15-16,25H,2-5,7-10,12H2;5,10-12,14-15,17,25H,4,6-9H2,1-3H3;3-5,10-12H,6-9H2,1-2H3,(H2,20,24);3,8-10,12-13H,4-7H2,1-2H3,(H2,20,24)/t;;;14?,15?,17-;;/m...1../s1.
What are the key properties of 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 2349.02 g/mol, XLogP of 22.36, 25 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-5-yl] carbamate;(1R)-1-[4-[4-(dimethylamino)cyclohexyl]oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]propan-1-ol;N,N-dimethyl-4-[[6-(1,3-oxazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine;4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;[4-(4-morpholin-4-ylcyclohexyl)oxy-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 159958811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).