13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C81H82ClN25O7S4 — CID 159135901

About 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 159135901) has the molecular formula C81H82ClN25O7S4 and a molecular weight of 1681.44 g/mol. Its IUPAC name is 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• PubChem CID: 159135901
• Molecular Formula: C81H82ClN25O7S4
• Molecular Weight: 1681.44 g/mol
• Exact Mass: 1679.54
• IUPAC Name: 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
• SMILES: CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(N)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NC(=O)CCl)cc3)ncc21.CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
• InChI: InChI=1S/C23H25N7O2S.C22H24N6O2S.C19H17ClN6O2S.C17H16N6OS/c1-27-9-11-30(12-10-27)21(31)15-4-6-16(7-5-15)25-23-24-14-18-20(26-23)28(2)17-8-13-33-19(17)22(32)29(18)3;1-26-17-9-12-31-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-15(6-4-14)28-10-7-16(29)8-11-28;1-25-13-7-8-29-16(13)18(28)26(2)14-10-21-19(24-17(14)25)23-12-5-3-11(4-6-12)22-15(27)9-20;1-22-12-7-8-25-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-11-5-3-10(18)4-6-11/h4-8,13-14H,9-12H2,1-3H3,(H,24,25,26);3-6,9,12-13,16,29H,7-8,10-11H2,1-2H3,(H,23,24,25);3-8,10H,9H2,1-2H3,(H,22,27)(H,21,23,24);3-9H,18H2,1-2H3,(H,19,20,21)
• InChIKey: KHMIHCBGBZEDAW-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 347.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.44
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The IUPAC name of 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 159135901) is 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

What is the SMILES notation for 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The canonical SMILES for 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(N)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21.CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NC(=O)CCl)cc3)ncc21.CN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1.

What is the InChIKey of 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

The InChIKey is KHMIHCBGBZEDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.C22H24N6O2S.C19H17ClN6O2S.C17H16N6OS/c1-27-9-11-30(12-10-27)21(31)15-4-6-16(7-5-15)25-23-24-14-18-20(26-23)28(2)17-8-13-33-19(17)22(32)29(18)3;1-26-17-9-12-31-19(17)21(30)27(2)18-13-23-22(25-20(18)26)24-14-3-5-15(6-4-14)28-10-7-16(29)8-11-28;1-25-13-7-8-29-16(13)18(28)26(2)14-10-21-19(24-17(14)25)23-12-5-3-11(4-6-12)22-15(27)9-20;1-22-12-7-8-25-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-11-5-3-10(18)4-6-11/h4-8,13-14H,9-12H2,1-3H3,(H,24,25,26);3-6,9,12-13,16,29H,7-8,10-11H2,1-2H3,(H,23,24,25);3-8,10H,9H2,1-2H3,(H,22,27)(H,21,23,24);3-9H,18H2,1-2H3,(H,19,20,21).

What are the key properties of 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?

13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 1681.44 g/mol, XLogP of 13.67, 12 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-aminoanilino)-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2-chloro-N-[4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]phenyl]acetamide;2,9-dimethyl-13-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,9-dimethyl-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 159135901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).