[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)

C97H95F20N15O22S3 — CID 157338815

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(C)nn3CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C)CC3)c3ccccc3)cccc2s1
InChIInChI=1S/C31H32FN5O4S.C30H32FN5O3S.C24H25N5O3S.6C2HF3O2/c1-20(38)37-14-12-36(13-15-37)18-22-16-23(32)10-11-25(22)35-31(39)40-19-27(21-6-3-2-4-7-21)41-26-8-5-9-28-24(26)17-29(42-28)30(33)34;1-35-12-14-36(15-13-35)18-21-16-22(31)10-11-24(21)34-30(37)38-19-26(20-6-3-2-4-7-20)39-25-8-5-9-27-23(25)17-28(40-27)29(32)33;1-3-29-22(12-15(2)28-29)27-24(30)31-14-19(16-8-5-4-6-9-16)32-18-10-7-11-20-17(18)13-21(33-20)23(25)26;6*3-2(4,5)1(6)7/h2-11,16-17,27H,12-15,18-19H2,1H3,(H3,33,34)(H,35,39);2-11,16-17,26H,12-15,18-19H2,1H3,(H3,32,33)(H,34,37);4-13,19H,3,14H2,1-2H3,(H3,25,26)(H,27,30);6*(H,6,7)
InChIKeyLBJDXPZJTUDLNF-UHFFFAOYSA-N
MW2299.07 g/mol
LogP19.68
Rot. Bonds26

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) (PubChem CID 157338815) has the molecular formula C97H95F20N15O22S3 and a molecular weight of 2299.07 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
PubChem CID157338815
Molecular FormulaC97H95F20N15O22S3
Molecular Weight2299.07 g/mol
Exact Mass2297.56
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(C)nn3CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C)CC3)c3ccccc3)cccc2s1
InChIInChI=1S/C31H32FN5O4S.C30H32FN5O3S.C24H25N5O3S.6C2HF3O2/c1-20(38)37-14-12-36(13-15-37)18-22-16-23(32)10-11-25(22)35-31(39)40-19-27(21-6-3-2-4-7-21)41-26-8-5-9-28-24(26)17-29(42-28)30(33)34;1-35-12-14-36(15-13-35)18-21-16-22(31)10-11-24(21)34-30(37)38-19-26(20-6-3-2-4-7-20)39-25-8-5-9-27-23(25)17-28(40-27)29(32)33;1-3-29-22(12-15(2)28-29)27-24(30)31-14-19(16-8-5-4-6-9-16)32-18-10-7-11-20-17(18)13-21(33-20)23(25)26;6*3-2(4,5)1(6)7/h2-11,16-17,27H,12-15,18-19H2,1H3,(H3,33,34)(H,35,39);2-11,16-17,26H,12-15,18-19H2,1H3,(H3,32,33)(H,34,37);4-13,19H,3,14H2,1-2H3,(H3,25,26)(H,27,30);6*(H,6,7)
InChIKeyLBJDXPZJTUDLNF-UHFFFAOYSA-N
XLogP19.68
TPSA563.94 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002299.07
LogP ≤ 519.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
CID 162119080
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[1-methyl-3-(methylaminomethyl)pyrazol-5-yl]carbamate;formic acid
CID 143528697
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-anilino-N'-methylcarbamimidate
CID 89153157
4-[[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylacetyl]amino]-N,N-dimethylbenzamide
CID 46233491
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 112803454
4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)
CID 159275131
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide
CID 159339672
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
4-[[2-[3-(2,5-difluorophenyl)propyl]-3-pyridinyl]methyl]piperazine-1-carboximidamide
CID 90999259
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
4-(1,3-benzothiazol-2-yl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 31792498

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) (CID 157338815) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3cc(C)nn3CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(F)cc3CN3CCN(C)CC3)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The InChIKey is LBJDXPZJTUDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S.C30H32FN5O3S.C24H25N5O3S.6C2HF3O2/c1-20(38)37-14-12-36(13-15-37)18-22-16-23(32)10-11-25(22)35-31(39)40-19-27(21-6-3-2-4-7-21)41-26-8-5-9-28-24(26)17-29(42-28)30(33)34;1-35-12-14-36(15-13-35)18-21-16-22(31)10-11-24(21)34-30(37)38-19-26(20-6-3-2-4-7-20)39-25-8-5-9-27-23(25)17-28(40-27)29(32)33;1-3-29-22(12-15(2)28-29)27-24(30)31-14-19(16-8-5-4-6-9-16)32-18-10-7-11-20-17(18)13-21(33-20)23(25)26;6*3-2(4,5)1(6)7/h2-11,16-17,27H,12-15,18-19H2,1H3,(H3,33,34)(H,35,39);2-11,16-17,26H,12-15,18-19H2,1H3,(H3,32,33)(H,34,37);4-13,19H,3,14H2,1-2H3,(H3,25,26)(H,27,30);6*(H,6,7).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2299.07 g/mol, XLogP of 19.68, 26 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]-4-fluorophenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-(2-ethyl-5-methylpyrazol-3-yl)carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157338815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).