(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane

C55H78ClF5N8O7SSi — CID 159732574

IUPAC(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane
SMILESC.CC(C)(C)[Si](C)(C)OCC1(CCO)CC1.[H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1.[H]/N=C/C(=C(/OCCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31F3N4O4S.C15H17ClF2N4O.C12H26O2Si.CH4/c28-19-27(6-7-27)8-13-38-25(26(35)32-23-15-21(29)14-22(30)16-23)24(17-31)33-9-11-34(12-10-33)39(36,37)18-20-4-2-1-3-5-20;1-21-2-4-22(5-3-21)13(9-19)14(16)15(23)20-12-7-10(17)6-11(18)8-12;1-11(2,3)15(4,5)14-10-12(6-7-12)8-9-13;/h1-5,14-17,31H,6-13,18-19H2,(H,32,35);6-9,19H,2-5H2,1H3,(H,20,23);13H,6-10H2,1-5H3;1H4/b25-24-,31-17+;14-13-,19-9+;;
InChIKeyNBKMRCDOYHCYKA-CFTGGHALSA-N
MW1153.87 g/mol
LogP10.13
Rot. Bonds21

About (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane

(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane (PubChem CID 159732574) has the molecular formula C55H78ClF5N8O7SSi and a molecular weight of 1153.87 g/mol. Its IUPAC name is (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane.

Molecular Properties

Compound Name(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane
PubChem CID159732574
Molecular FormulaC55H78ClF5N8O7SSi
Molecular Weight1153.87 g/mol
Exact Mass1152.51
IUPAC Name(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane
SMILESC.CC(C)(C)[Si](C)(C)OCC1(CCO)CC1.[H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1.[H]/N=C/C(=C(/OCCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31F3N4O4S.C15H17ClF2N4O.C12H26O2Si.CH4/c28-19-27(6-7-27)8-13-38-25(26(35)32-23-15-21(29)14-22(30)16-23)24(17-31)33-9-11-34(12-10-33)39(36,37)18-20-4-2-1-3-5-20;1-21-2-4-22(5-3-21)13(9-19)14(16)15(23)20-12-7-10(17)6-11(18)8-12;1-11(2,3)15(4,5)14-10-12(6-7-12)8-9-13;/h1-5,14-17,31H,6-13,18-19H2,(H,32,35);6-9,19H,2-5H2,1H3,(H,20,23);13H,6-10H2,1-5H3;1H4/b25-24-,31-17+;14-13-,19-9+;;
InChIKeyNBKMRCDOYHCYKA-CFTGGHALSA-N
XLogP10.13
TPSA191.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.87
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 88857961
2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 123487427
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478799
[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
CID 88858002
(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
CID 145478979
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
(3-amino-4-hydroxyphenyl)methanesulfinate;(3-amino-4-phenylmethoxyphenyl)methanesulfinate;tris((Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(3-nitro-4-phenylmethoxyphenyl)methanesulfinate
CID 158708603
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
2-(4-benzylsulfonylpiperazin-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 9443469
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
CID 145478721

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane?
The IUPAC name of (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane (CID 159732574) is (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane.
What is the SMILES notation for (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane?
The canonical SMILES for (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane is C.CC(C)(C)[Si](C)(C)OCC1(CCO)CC1.[H]/N=C/C(=C(/Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(C)CC1.[H]/N=C/C(=C(/OCCC1(CF)CC1)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane?
The InChIKey is NBKMRCDOYHCYKA-CFTGGHALSA-N. The full InChI is InChI=1S/C27H31F3N4O4S.C15H17ClF2N4O.C12H26O2Si.CH4/c28-19-27(6-7-27)8-13-38-25(26(35)32-23-15-21(29)14-22(30)16-23)24(17-31)33-9-11-34(12-10-33)39(36,37)18-20-4-2-1-3-5-20;1-21-2-4-22(5-3-21)13(9-19)14(16)15(23)20-12-7-10(17)6-11(18)8-12;1-11(2,3)15(4,5)14-10-12(6-7-12)8-9-13;/h1-5,14-17,31H,6-13,18-19H2,(H,32,35);6-9,19H,2-5H2,1H3,(H,20,23);13H,6-10H2,1-5H3;1H4/b25-24-,31-17+;14-13-,19-9+;;.
What are the key properties of (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane?
(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane has a molecular weight of 1153.87 g/mol, XLogP of 10.13, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane is sourced from PubChem (CID 159732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).