pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C81H88ClF6N17O16S2 — CID 157175223

IUPACpentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)C2)c(N)c1.CCc1ccc(NC2CCN(C)C2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)C1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H22F3N5OS.C20H18F3N5OS.C13H19N3O2.C13H21N3.C8H8ClNO2.5CO2/c1-3-13-4-7-18-17(10-13)26-20(30(18)14-8-9-29(2)12-14)28-21-27-16-6-5-15(11-19(16)32-21)31-22(23,24)25;1-27-9-8-12(11-27)28-16-5-3-2-4-14(16)24-18(28)26-19-25-15-7-6-13(10-17(15)30-19)29-20(21,22)23;1-3-10-4-5-12(13(8-10)16(17)18)14-11-6-7-15(2)9-11;1-3-10-4-5-13(12(14)8-10)15-11-6-7-16(2)9-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,26,27,28);2-7,10,12H,8-9,11H2,1H3,(H,24,25,26);4-5,8,11,14H,3,6-7,9H2,1-2H3;4-5,8,11,15H,3,6-7,9,14H2,1-2H3;3-5H,2H2,1H3;;;;;
InChIKeyANXUPUHTANITMB-UHFFFAOYSA-N
MW1769.27 g/mol
LogP15.01
Rot. Bonds18

About pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 157175223) has the molecular formula C81H88ClF6N17O16S2 and a molecular weight of 1769.27 g/mol. Its IUPAC name is pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Namepentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID157175223
Molecular FormulaC81H88ClF6N17O16S2
Molecular Weight1769.27 g/mol
Exact Mass1767.56
IUPAC Namepentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)C2)c(N)c1.CCc1ccc(NC2CCN(C)C2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)C1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C22H22F3N5OS.C20H18F3N5OS.C13H19N3O2.C13H21N3.C8H8ClNO2.5CO2/c1-3-13-4-7-18-17(10-13)26-20(30(18)14-8-9-29(2)12-14)28-21-27-16-6-5-15(11-19(16)32-21)31-22(23,24)25;1-27-9-8-12(11-27)28-16-5-3-2-4-14(16)24-18(28)26-19-25-15-7-6-13(10-17(15)30-19)29-20(21,22)23;1-3-10-4-5-12(13(8-10)16(17)18)14-11-6-7-15(2)9-11;1-3-10-4-5-13(12(14)8-10)15-11-6-7-16(2)9-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,26,27,28);2-7,10,12H,8-9,11H2,1H3,(H,24,25,26);4-5,8,11,14H,3,6-7,9H2,1-2H3;4-5,8,11,15H,3,6-7,9,14H2,1-2H3;3-5H,2H2,1H3;;;;;
InChIKeyANXUPUHTANITMB-UHFFFAOYSA-N
XLogP15.01
TPSA423.96 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.27
LogP ≤ 515.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Related Compounds

pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;1-[1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 160384593
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpiperidin-4-amine;N-[1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 162088347
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;N-(4-ethyl-2-nitrophenyl)oxan-4-amine;4-ethyl-1-N-(oxan-4-yl)benzene-1,2-diamine;N-[5-ethyl-1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(2-methoxyethyl)-1-(oxan-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;N-[1-(oxan-4-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 164991841
ethyl 3-amino-4-[(1-methylpyrrolidin-3-yl)amino]benzoate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzoate;ethyl 1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide;1-(1-methylpyrrolidin-3-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 165006824
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

Frequently Asked Questions

What is the IUPAC name of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 157175223) is pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)C2)c(N)c1.CCc1ccc(NC2CCN(C)C2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)C1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is ANXUPUHTANITMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS.C20H18F3N5OS.C13H19N3O2.C13H21N3.C8H8ClNO2.5CO2/c1-3-13-4-7-18-17(10-13)26-20(30(18)14-8-9-29(2)12-14)28-21-27-16-6-5-15(11-19(16)32-21)31-22(23,24)25;1-27-9-8-12(11-27)28-16-5-3-2-4-14(16)24-18(28)26-19-25-15-7-6-13(10-17(15)30-19)29-20(21,22)23;1-3-10-4-5-12(13(8-10)16(17)18)14-11-6-7-15(2)9-11;1-3-10-4-5-13(12(14)8-10)15-11-6-7-16(2)9-11;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,10-11,14H,3,8-9,12H2,1-2H3,(H,26,27,28);2-7,10,12H,8-9,11H2,1H3,(H,24,25,26);4-5,8,11,14H,3,6-7,9H2,1-2H3;4-5,8,11,15H,3,6-7,9,14H2,1-2H3;3-5H,2H2,1H3;;;;;.
What are the key properties of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 1769.27 g/mol, XLogP of 15.01, 18 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine;N-[5-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;N-(4-ethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine;N-[1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 157175223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).