12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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

C100H99N25O15S7 — CID 162255398

About 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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

12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 162255398) has the molecular formula C100H99N25O15S7 and a molecular weight of 2115.52 g/mol. Its IUPAC name is 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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: 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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: 162255398
• Molecular Formula: C100H99N25O15S7
• Molecular Weight: 2115.52 g/mol
• Exact Mass: 2113.58
• IUPAC Name: 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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(C(=O)N(C)C)sc2CO3)c1.CN(C)C(=O)c1cc2c(s1)COc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CO3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1
• InChI: InChI=1S/C22H23N5O2S.C20H20N6O4S2.C20H19N5O3S.C20H20N4O2S.C18H17N5O4S2/c1-13-7-14(2)9-15(8-13)25-22-24-11-17-20(26-22)16-10-18(30-19(16)12-29-17)21(28)27-5-3-23-4-6-27;21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-15-18(25-20)14-9-16(31-17(14)11-30-15)19(27)26-6-4-22-5-7-26;1-11(26)22-12-5-4-6-13(7-12)23-20-21-9-15-18(24-20)14-8-16(19(27)25(2)3)29-17(14)10-28-15;1-11-5-12(2)7-13(6-11)22-20-21-9-15-18(23-20)14-8-16(19(25)24(3)4)27-17(14)10-26-15;1-23(2)17(24)14-7-12-15(28-14)9-27-13-8-20-18(22-16(12)13)21-10-4-3-5-11(6-10)29(19,25)26/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25);4-9H,10H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10H2,1-4H3,(H,21,22,23);3-8H,9H2,1-2H3,(H2,19,25,26)(H,20,21,22)
• InChIKey: ZYNKTUNSHFNCIX-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 510.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2115.52
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 162255398) is 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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(C(=O)N(C)C)sc2CO3)c1.CN(C)C(=O)c1cc2c(s1)COc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CO3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1.

What is the InChIKey of 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 ZYNKTUNSHFNCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S.C20H20N6O4S2.C20H19N5O3S.C20H20N4O2S.C18H17N5O4S2/c1-13-7-14(2)9-15(8-13)25-22-24-11-17-20(26-22)16-10-18(30-19(16)12-29-17)21(28)27-5-3-23-4-6-27;21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-15-18(25-20)14-9-16(31-17(14)11-30-15)19(27)26-6-4-22-5-7-26;1-11(26)22-12-5-4-6-13(7-12)23-20-21-9-15-18(24-20)14-8-16(19(27)25(2)3)29-17(14)10-28-15;1-11-5-12(2)7-13(6-11)22-20-21-9-15-18(23-20)14-8-16(19(25)24(3)4)27-17(14)10-26-15;1-23(2)17(24)14-7-12-15(28-14)9-27-13-8-20-18(22-16(12)13)21-10-4-3-5-11(6-10)29(19,25)26/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25);4-9H,10H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10H2,1-4H3,(H,21,22,23);3-8H,9H2,1-2H3,(H2,19,25,26)(H,20,21,22).

What are the key properties of 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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?

12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 2115.52 g/mol, XLogP of 14.89, 18 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-acetamidoanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[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]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-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 162255398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).