carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C85H94ClF6N17O18S2 — CID 165020722

About carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 165020722) has the molecular formula C85H94ClF6N17O18S2 and a molecular weight of 1855.36 g/mol. Its IUPAC name is carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
• PubChem CID: 165020722
• Molecular Formula: C85H94ClF6N17O18S2
• Molecular Weight: 1855.36 g/mol
• Exact Mass: 1853.60
• IUPAC Name: carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
• SMILES: CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)CC1.O=C=O
• InChI: InChI=1S/C24H24F3N5O3S.C21H20F3N5OS.2C15H21N3O4.C9H8ClNO4.CO2/c1-3-34-21(33)14-4-7-19-18(12-14)28-22(32(19)15-8-10-31(2)11-9-15)30-23-29-17-6-5-16(13-20(17)36-23)35-24(25,26)27;1-28-10-8-13(9-11-28)29-17-5-3-2-4-15(17)25-19(29)27-20-26-16-7-6-14(12-18(16)31-20)30-21(22,23)24;2*1-3-22-15(19)11-4-5-13(14(10-11)18(20)21)16-12-6-8-17(2)9-7-12;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14;2-1-3/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,28,29,30);2-7,12-13H,8-11H2,1H3,(H,25,26,27);2*4-5,10,12,16H,3,6-9H2,1-2H3;3-5H,2H2,1H3
• InChIKey: LCQMWAXNMWFUDD-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 409.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.36
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?

The IUPAC name of carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 165020722) is carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

What is the SMILES notation for carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?

The canonical SMILES for carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)CC1.O=C=O.

What is the InChIKey of carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?

The InChIKey is LCQMWAXNMWFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S.C21H20F3N5OS.2C15H21N3O4.C9H8ClNO4.CO2/c1-3-34-21(33)14-4-7-19-18(12-14)28-22(32(19)15-8-10-31(2)11-9-15)30-23-29-17-6-5-16(13-20(17)36-23)35-24(25,26)27;1-28-10-8-13(9-11-28)29-17-5-3-2-4-15(17)25-19(29)27-20-26-16-7-6-14(12-18(16)31-20)30-21(22,23)24;2*1-3-22-15(19)11-4-5-13(14(10-11)18(20)21)16-12-6-8-17(2)9-7-12;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14;2-1-3/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,28,29,30);2-7,12-13H,8-11H2,1H3,(H,25,26,27);2*4-5,10,12,16H,3,6-9H2,1-2H3;3-5H,2H2,1H3;.

What are the key properties of carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?

carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 1855.36 g/mol, XLogP of 17.68, 23 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;ethyl 4-chloro-3-nitrobenzoate;bis(ethyl 4-[(1-methylpiperidin-4-yl)amino]-3-nitrobenzoate);ethyl 1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 165020722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).