N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

C35H37N5O2S — CID 16731232

IUPACN-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCCOc1ccccc1N1CCN(Cc2cccc(/C=C/c3n[nH]c4cc(C)c(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIInChI=1S/C35H37N5O2S/c1-3-42-34-12-5-4-11-33(34)40-17-15-39(16-18-40)24-27-9-6-8-26(21-27)13-14-30-29-23-31(25(2)20-32(29)38-37-30)36-35(41)22-28-10-7-19-43-28/h4-14,19-21,23H,3,15-18,22,24H2,1-2H3,(H,36,41)(H,37,38)/b14-13+
InChIKeyJMWRCGZVEIWGER-BUHFOSPRSA-N
MW591.78 g/mol
LogP7.01
Rot. Bonds10

About N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 16731232) has the molecular formula C35H37N5O2S and a molecular weight of 591.78 g/mol. Its IUPAC name is N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID16731232
Molecular FormulaC35H37N5O2S
Molecular Weight591.78 g/mol
Exact Mass591.27
IUPAC NameN-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCCOc1ccccc1N1CCN(Cc2cccc(/C=C/c3n[nH]c4cc(C)c(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIInChI=1S/C35H37N5O2S/c1-3-42-34-12-5-4-11-33(34)40-17-15-39(16-18-40)24-27-9-6-8-26(21-27)13-14-30-29-23-31(25(2)20-32(29)38-37-30)36-35(41)22-28-10-7-19-43-28/h4-14,19-21,23H,3,15-18,22,24H2,1-2H3,(H,36,41)(H,37,38)/b14-13+
InChIKeyJMWRCGZVEIWGER-BUHFOSPRSA-N
XLogP7.01
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 16731232) is N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is CCOc1ccccc1N1CCN(Cc2cccc(/C=C/c3n[nH]c4cc(C)c(NC(=O)Cc5cccs5)cc34)c2)CC1.
What is the InChIKey of N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is JMWRCGZVEIWGER-BUHFOSPRSA-N. The full InChI is InChI=1S/C35H37N5O2S/c1-3-42-34-12-5-4-11-33(34)40-17-15-39(16-18-40)24-27-9-6-8-26(21-27)13-14-30-29-23-31(25(2)20-32(29)38-37-30)36-35(41)22-28-10-7-19-43-28/h4-14,19-21,23H,3,15-18,22,24H2,1-2H3,(H,36,41)(H,37,38)/b14-13+.
What are the key properties of N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 591.78 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 16731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).