3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide

C92H101N23O11S5 — CID 159708453

About 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide (PubChem CID 159708453) has the molecular formula C92H101N23O11S5 and a molecular weight of 1865.30 g/mol. Its IUPAC name is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide
• PubChem CID: 159708453
• Molecular Formula: C92H101N23O11S5
• Molecular Weight: 1865.30 g/mol
• Exact Mass: 1863.67
• IUPAC Name: 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide
• SMILES: CC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cc(C)cc(C)c4)nc2-3)CC1.CC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCN(C(C)=O)CC4)sc2CO3)c1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
• InChI: InChI=1S/C24H26N6O3S.C24H27N5O2S.C22H24N6O4S2.C22H24N6O2S/c1-15(31)26-17-4-3-5-18(10-17)27-24-25-12-21-23(28-24)20-11-19(34-22(20)14-33-21)13-29-6-8-30(9-7-29)16(2)32;1-15-8-16(2)10-18(9-15)26-24-25-12-21-23(27-24)20-11-19(32-22(20)14-31-21)13-28-4-6-29(7-5-28)17(3)30;1-14(29)28-7-5-27(6-8-28)12-16-10-18-20(33-16)13-32-19-11-24-22(26-21(18)19)25-15-3-2-4-17(9-15)34(23,30)31;1-14(29)25-15-3-2-4-16(9-15)26-22-24-11-19-21(27-22)18-10-17(31-20(18)13-30-19)12-28-7-5-23-6-8-28/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,26,31)(H,25,27,28);8-12H,4-7,13-14H2,1-3H3,(H,25,26,27);2-4,9-11H,5-8,12-13H2,1H3,(H2,23,30,31)(H,24,25,26);2-4,9-11,23H,5-8,12-13H2,1H3,(H,25,29)(H,24,26,27)
• InChIKey: MYNHNCHEHAZGNU-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 392.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1865.30
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?

The IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide (CID 159708453) is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide.

What is the SMILES notation for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?

The canonical SMILES for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide is CC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cc(C)cc(C)c4)nc2-3)CC1.CC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCN(C(C)=O)CC4)sc2CO3)c1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.

What is the InChIKey of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?

The InChIKey is MYNHNCHEHAZGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.C24H27N5O2S.C22H24N6O4S2.C22H24N6O2S/c1-15(31)26-17-4-3-5-18(10-17)27-24-25-12-21-23(28-24)20-11-19(34-22(20)14-33-21)13-29-6-8-30(9-7-29)16(2)32;1-15-8-16(2)10-18(9-15)26-24-25-12-21-23(27-24)20-11-19(32-22(20)14-31-21)13-28-4-6-29(7-5-28)17(3)30;1-14(29)28-7-5-27(6-8-28)12-16-10-18-20(33-16)13-32-19-11-24-22(26-21(18)19)25-15-3-2-4-17(9-15)34(23,30)31;1-14(29)25-15-3-2-4-16(9-15)26-22-24-11-19-21(27-22)18-10-17(31-20(18)13-30-19)12-28-7-5-23-6-8-28/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,26,31)(H,25,27,28);8-12H,4-7,13-14H2,1-3H3,(H,25,26,27);2-4,9-11H,5-8,12-13H2,1H3,(H2,23,30,31)(H,24,25,26);2-4,9-11,23H,5-8,12-13H2,1H3,(H,25,29)(H,24,26,27).

What are the key properties of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide has a molecular weight of 1865.30 g/mol, XLogP of 12.94, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;1-[4-[[12-(3,5-dimethylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]methyl]piperazin-1-yl]ethanone;N-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide is sourced from PubChem (CID 159708453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).