4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C96H118N30O10S4 — CID 167542383

About 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 167542383) has the molecular formula C96H118N30O10S4 and a molecular weight of 1980.47 g/mol. Its IUPAC name is 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• PubChem CID: 167542383
• Molecular Formula: C96H118N30O10S4
• Molecular Weight: 1980.47 g/mol
• Exact Mass: 1978.85
• IUPAC Name: 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• SMILES: CCN1c2nc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(C4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21
• InChI: InChI=1S/C25H32N8O3S.C25H32N8O2S.C25H31N7O2S.C21H23N7O3S/c1-5-33-22-19(30(3)23(35)21-24(33)37-16(2)27-21)15-26-25(29-22)28-18-7-6-17(14-20(18)36-4)32-10-8-31(9-11-32)12-13-34;1-7-33-22-19(31(5)23(34)21-24(33)36-16(3)27-21)14-26-25(29-22)28-17-12-15(2)18(13-20(17)35-6)32-10-8-30(4)9-11-32;1-6-32-22-19(31(4)23(33)21-24(32)35-15(2)27-21)14-26-25(29-22)28-18-8-7-17(13-20(18)34-5)16-9-11-30(3)12-10-16;1-6-28-17-14(27(4)19(30)16-20(28)32-11(2)24-16)10-23-21(26-17)25-13-8-7-12(18(29)22-3)9-15(13)31-5/h6-7,14-15,34H,5,8-13H2,1-4H3,(H,26,28,29);12-14H,7-11H2,1-6H3,(H,26,28,29);7-8,13-14,16H,6,9-12H2,1-5H3,(H,26,28,29);7-10H,6H2,1-5H3,(H,22,29)(H,23,25,26)
• InChIKey: BJCVODMVRYPWRR-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 399.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.47
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The IUPAC name of 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 167542383) is 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

What is the SMILES notation for 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The canonical SMILES for 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CCN1c2nc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(C(=O)NC)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(C4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.CCN1c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.

What is the InChIKey of 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The InChIKey is BJCVODMVRYPWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S.C25H32N8O2S.C25H31N7O2S.C21H23N7O3S/c1-5-33-22-19(30(3)23(35)21-24(33)37-16(2)27-21)15-26-25(29-22)28-18-7-6-17(14-20(18)36-4)32-10-8-31(9-11-32)12-13-34;1-7-33-22-19(31(5)23(34)21-24(33)36-16(3)27-21)14-26-25(29-22)28-17-12-15(2)18(13-20(17)35-6)32-10-8-30(4)9-11-32;1-6-32-22-19(31(4)23(33)21-24(32)35-15(2)27-21)14-26-25(29-22)28-18-8-7-17(13-20(18)34-5)16-9-11-30(3)12-10-16;1-6-28-17-14(27(4)19(30)16-20(28)32-11(2)24-16)10-23-21(26-17)25-13-8-7-12(18(29)22-3)9-15(13)31-5/h6-7,14-15,34H,5,8-13H2,1-4H3,(H,26,28,29);12-14H,7-11H2,1-6H3,(H,26,28,29);7-8,13-14,16H,6,9-12H2,1-5H3,(H,26,28,29);7-10H,6H2,1-5H3,(H,22,29)(H,23,25,26).

What are the key properties of 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 1980.47 g/mol, XLogP of 14.31, 22 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-ethyl-5,9-dimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;2-ethyl-13-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methoxyanilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2-ethyl-13-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 167542383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).