(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C89H89F6N13O5S — CID 162583067

IUPAC(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccn3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(N4CCN(c5ccc(CN(C(=O)/C=C/c6ccc(C(F)(F)F)cc6)[C@@H](Cc6cscn6)C(=O)N6CCN(Cc7ccccc7)CC6)cc5)CC4)n3)c2)CC1
InChIInChI=1S/C89H89F6N13O5S/c90-88(91,92)73-27-15-65(16-28-73)25-37-84(110)107(61-69-19-31-76(32-20-69)101-48-52-103(53-49-101)82-13-4-5-39-96-82)80(57-67-23-35-78(109)36-24-67)86(112)105-46-42-100(43-47-105)60-71-10-6-11-72(56-71)79-12-7-14-83(98-79)104-54-50-102(51-55-104)77-33-21-70(22-34-77)62-108(85(111)38-26-66-17-29-74(30-18-66)89(93,94)95)81(58-75-63-114-64-97-75)87(113)106-44-40-99(41-45-106)59-68-8-2-1-3-9-68/h1-39,56,63-64,80-81,109H,40-55,57-62H2/b37-25+,38-26+/t80-,81-/m0/s1
InChIKeyAAWFLDHKDIHMOD-SFQKGPABSA-N
MW1566.83 g/mol
LogP13.99
Rot. Bonds25

About (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 162583067) has the molecular formula C89H89F6N13O5S and a molecular weight of 1566.83 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID162583067
Molecular FormulaC89H89F6N13O5S
Molecular Weight1566.83 g/mol
Exact Mass1565.67
IUPAC Name(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccn3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(N4CCN(c5ccc(CN(C(=O)/C=C/c6ccc(C(F)(F)F)cc6)[C@@H](Cc6cscn6)C(=O)N6CCN(Cc7ccccc7)CC6)cc5)CC4)n3)c2)CC1
InChIInChI=1S/C89H89F6N13O5S/c90-88(91,92)73-27-15-65(16-28-73)25-37-84(110)107(61-69-19-31-76(32-20-69)101-48-52-103(53-49-101)82-13-4-5-39-96-82)80(57-67-23-35-78(109)36-24-67)86(112)105-46-42-100(43-47-105)60-71-10-6-11-72(56-71)79-12-7-14-83(98-79)104-54-50-102(51-55-104)77-33-21-70(22-34-77)62-108(85(111)38-26-66-17-29-74(30-18-66)89(93,94)95)81(58-75-63-114-64-97-75)87(113)106-44-40-99(41-45-106)59-68-8-2-1-3-9-68/h1-39,56,63-64,80-81,109H,40-55,57-62H2/b37-25+,38-26+/t80-,81-/m0/s1
InChIKeyAAWFLDHKDIHMOD-SFQKGPABSA-N
XLogP13.99
TPSA159.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.83
LogP ≤ 513.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 162583067) is (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C([C@H](Cc1ccc(O)cc1)N(Cc1ccc(N2CCN(c3ccccn3)CC2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cccc(-c3cccc(N4CCN(c5ccc(CN(C(=O)/C=C/c6ccc(C(F)(F)F)cc6)[C@@H](Cc6cscn6)C(=O)N6CCN(Cc7ccccc7)CC6)cc5)CC4)n3)c2)CC1.
What is the InChIKey of (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AAWFLDHKDIHMOD-SFQKGPABSA-N. The full InChI is InChI=1S/C89H89F6N13O5S/c90-88(91,92)73-27-15-65(16-28-73)25-37-84(110)107(61-69-19-31-76(32-20-69)101-48-52-103(53-49-101)82-13-4-5-39-96-82)80(57-67-23-35-78(109)36-24-67)86(112)105-46-42-100(43-47-105)60-71-10-6-11-72(56-71)79-12-7-14-83(98-79)104-54-50-102(51-55-104)77-33-21-70(22-34-77)62-108(85(111)38-26-66-17-29-74(30-18-66)89(93,94)95)81(58-75-63-114-64-97-75)87(113)106-44-40-99(41-45-106)59-68-8-2-1-3-9-68/h1-39,56,63-64,80-81,109H,40-55,57-62H2/b37-25+,38-26+/t80-,81-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 1566.83 g/mol, XLogP of 13.99, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[4-[[3-[6-[4-[4-[[[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]piperazin-1-yl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 162583067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).