4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide

C100H109N25O10S7 — CID 158511760

About 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide

4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide (PubChem CID 158511760) has the molecular formula C100H109N25O10S7 and a molecular weight of 2045.61 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide
• PubChem CID: 158511760
• Molecular Formula: C100H109N25O10S7
• Molecular Weight: 2045.61 g/mol
• Exact Mass: 2043.68
• IUPAC Name: 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide
• SMILES: CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1.CN(C)Cc1cc2c(s1)COc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1
• InChI: InChI=1S/C22H25N5OS.C20H22N6O3S2.C20H21N5O2S.C20H22N4OS.C18H19N5O3S2/c1-14-7-15(2)9-16(8-14)25-22-24-11-19-21(26-22)18-10-17(29-20(18)13-28-19)12-27-5-3-23-4-6-27;21-31(27,28)15-3-1-2-13(8-15)24-20-23-10-17-19(25-20)16-9-14(30-18(16)12-29-17)11-26-6-4-22-5-7-26;1-12(26)22-13-5-4-6-14(7-13)23-20-21-9-17-19(24-20)16-8-15(10-25(2)3)28-18(16)11-27-17;1-12-5-13(2)7-14(6-12)22-20-21-9-17-19(23-20)16-8-15(10-24(3)4)26-18(16)11-25-17;1-23(2)9-12-7-14-16(27-12)10-26-15-8-20-18(22-17(14)15)21-11-4-3-5-13(6-11)28(19,24)25/h7-11,23H,3-6,12-13H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11-12H2,(H2,21,27,28)(H,23,24,25);4-9H,10-11H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10-11H2,1-4H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H2,19,24,25)(H,20,21,22)
• InChIKey: HLDMCVUUSQTIRJ-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 424.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.61
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide?

The IUPAC name of 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide (CID 158511760) is 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide.

What is the SMILES notation for 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide?

The canonical SMILES for 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide is CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1.CN(C)Cc1cc2c(s1)COc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(CN4CCNCC4)sc2CO3)c1.

What is the InChIKey of 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide?

The InChIKey is HLDMCVUUSQTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS.C20H22N6O3S2.C20H21N5O2S.C20H22N4OS.C18H19N5O3S2/c1-14-7-15(2)9-16(8-14)25-22-24-11-19-21(26-22)18-10-17(29-20(18)13-28-19)12-27-5-3-23-4-6-27;21-31(27,28)15-3-1-2-13(8-15)24-20-23-10-17-19(25-20)16-9-14(30-18(16)12-29-17)11-26-6-4-22-5-7-26;1-12(26)22-13-5-4-6-14(7-13)23-20-21-9-17-19(24-20)16-8-15(10-25(2)3)28-18(16)11-27-17;1-12-5-13(2)7-14(6-12)22-20-21-9-17-19(23-20)16-8-15(10-24(3)4)26-18(16)11-25-17;1-23(2)9-12-7-14-16(27-12)10-26-15-8-20-18(22-17(14)15)21-11-4-3-5-13(6-11)28(19,24)25/h7-11,23H,3-6,12-13H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11-12H2,(H2,21,27,28)(H,23,24,25);4-9H,10-11H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10-11H2,1-4H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H2,19,24,25)(H,20,21,22).

What are the key properties of 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide?

4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide has a molecular weight of 2045.61 g/mol, XLogP of 16.69, 23 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-amine;3-[[4-[(dimethylamino)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-[(dimethylamino)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;N-(3,5-dimethylphenyl)-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-amine;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]benzenesulfonamide is sourced from PubChem (CID 158511760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).