2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C80H88Cl2N20O3S3 — CID 172935867

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 172935867) has the molecular formula C80H88Cl2N20O3S3 and a molecular weight of 1544.83 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 172935867
• Molecular Formula: C80H88Cl2N20O3S3
• Molecular Weight: 1544.83 g/mol
• Exact Mass: 1542.59
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: C.Cc1ccc(/C=N/CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.Cc1ccc(C2=N[C@@H](CC(=O)NCCCN3CCN(C)CC3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ncc[nH]1)c1nnc(C)n1-2
• InChI: InChI=1S/C28H26ClN5OS.C28H37N7OS.C23H21ClN8OS.CH4/c1-16-5-7-20(8-6-16)14-30-15-23(35)13-24-27-33-32-19(4)34(27)28-25(17(2)18(3)36-28)26(31-24)21-9-11-22(29)12-10-21;1-18-7-9-22(10-8-18)26-25-19(2)20(3)37-28(25)35-21(4)31-32-27(35)23(30-26)17-24(36)29-11-6-12-34-15-13-33(5)14-16-34;1-12-13(2)34-23-20(12)21(15-4-6-16(24)7-5-15)28-17(22-31-29-14(3)32(22)23)10-19(33)30-27-11-18-25-8-9-26-18;/h5-12,14,24H,13,15H2,1-4H3;7-10,23H,6,11-17H2,1-5H3,(H,29,36);4-9,11,17H,10H2,1-3H3,(H,25,26)(H,30,33);1H4/b30-14+;;27-11+;/t24-;23-;17-;/m000./s1
• InChIKey: OTTNLSVHOCMZDG-HQUUVBCJSA-N
• XLogP: 14.48
• TPSA: 264.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.83
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 172935867) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is C.Cc1ccc(/C=N/CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1.Cc1ccc(C2=N[C@@H](CC(=O)NCCCN3CCN(C)CC3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N/N=C/c1ncc[nH]1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is OTTNLSVHOCMZDG-HQUUVBCJSA-N. The full InChI is InChI=1S/C28H26ClN5OS.C28H37N7OS.C23H21ClN8OS.CH4/c1-16-5-7-20(8-6-16)14-30-15-23(35)13-24-27-33-32-19(4)34(27)28-25(17(2)18(3)36-28)26(31-24)21-9-11-22(29)12-10-21;1-18-7-9-22(10-8-18)26-25-19(2)20(3)37-28(25)35-21(4)31-32-27(35)23(30-26)17-24(36)29-11-6-12-34-15-13-33(5)14-16-34;1-12-13(2)34-23-20(12)21(15-4-6-16(24)7-5-15)28-17(22-31-29-14(3)32(22)23)10-19(33)30-27-11-18-25-8-9-26-18;/h5-12,14,24H,13,15H2,1-4H3;7-10,23H,6,11-17H2,1-5H3,(H,29,36);4-9,11,17H,10H2,1-3H3,(H,25,26)(H,30,33);1H4/b30-14+;;27-11+;/t24-;23-;17-;/m000./s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 1544.83 g/mol, XLogP of 14.48, 18 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(E)-1H-imidazol-2-ylmethylideneamino]acetamide;1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-[(4-methylphenyl)methylideneamino]propan-2-one;methane;N-[3-(4-methylpiperazin-1-yl)propyl]-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 172935867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).