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

C85H96ClF6N17O16S2 — CID 162088347

IUPACpentakis(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
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)CC2)c(N)c1.CCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H24F3N5OS.C21H20F3N5OS.C14H21N3O2.C14H23N3.C8H8ClNO2.5CO2/c1-3-14-4-7-19-18(12-14)27-21(31(19)15-8-10-30(2)11-9-15)29-22-28-17-6-5-16(13-20(17)33-22)32-23(24,25)26;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;1-3-11-4-5-13(14(10-11)17(18)19)15-12-6-8-16(2)9-7-12;1-3-11-4-5-14(13(15)10-11)16-12-6-8-17(2)9-7-12;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,27,28,29);2-7,12-13H,8-11H2,1H3,(H,25,26,27);4-5,10,12,15H,3,6-9H2,1-2H3;4-5,10,12,16H,3,6-9,15H2,1-2H3;3-5H,2H2,1H3;;;;;
InChIKeyZDGQSFZMHZACJE-UHFFFAOYSA-N
MW1825.38 g/mol
LogP16.57
Rot. Bonds18

About 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

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 (PubChem CID 162088347) has the molecular formula C85H96ClF6N17O16S2 and a molecular weight of 1825.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentakis(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
PubChem CID162088347
Molecular FormulaC85H96ClF6N17O16S2
Molecular Weight1825.38 g/mol
Exact Mass1823.63
IUPAC Namepentakis(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
SMILESCCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)CC2)c(N)c1.CCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)CC1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H24F3N5OS.C21H20F3N5OS.C14H21N3O2.C14H23N3.C8H8ClNO2.5CO2/c1-3-14-4-7-19-18(12-14)27-21(31(19)15-8-10-30(2)11-9-15)29-22-28-17-6-5-16(13-20(17)33-22)32-23(24,25)26;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;1-3-11-4-5-13(14(10-11)17(18)19)15-12-6-8-16(2)9-7-12;1-3-11-4-5-14(13(15)10-11)16-12-6-8-17(2)9-7-12;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,27,28,29);2-7,12-13H,8-11H2,1H3,(H,25,26,27);4-5,10,12,15H,3,6-9H2,1-2H3;4-5,10,12,16H,3,6-9,15H2,1-2H3;3-5H,2H2,1H3;;;;;
InChIKeyZDGQSFZMHZACJE-UHFFFAOYSA-N
XLogP16.57
TPSA423.96 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001825.38
LogP ≤ 516.57
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;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
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;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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(Cl)c([N+](=O)[O-])c1.CCc1ccc(NC2CCN(C)CC2)c(N)c1.CCc1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1.CCc1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.CN1CCC(n2c(Nc3nc4ccc(OC(F)(F)F)cc4s3)nc3ccccc32)CC1.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-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?
The InChIKey is ZDGQSFZMHZACJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5OS.C21H20F3N5OS.C14H21N3O2.C14H23N3.C8H8ClNO2.5CO2/c1-3-14-4-7-19-18(12-14)27-21(31(19)15-8-10-30(2)11-9-15)29-22-28-17-6-5-16(13-20(17)33-22)32-23(24,25)26;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;1-3-11-4-5-13(14(10-11)17(18)19)15-12-6-8-16(2)9-7-12;1-3-11-4-5-14(13(15)10-11)16-12-6-8-17(2)9-7-12;1-2-6-3-4-7(9)8(5-6)10(11)12;5*2-1-3/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,27,28,29);2-7,12-13H,8-11H2,1H3,(H,25,26,27);4-5,10,12,15H,3,6-9H2,1-2H3;4-5,10,12,16H,3,6-9,15H2,1-2H3;3-5H,2H2,1H3;;;;;.
What are the key properties of pentakis(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-1-N-(1-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?
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 has a molecular weight of 1825.38 g/mol, XLogP of 16.57, 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-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 is sourced from PubChem (CID 162088347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).