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

C28H31N5OS — CID 16730586

IUPACN-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIInChI=1S/C28H31N5OS/c1-20-24(29-27(34)18-23-7-4-16-35-23)10-11-26-28(20)25(30-31-26)9-8-21-5-3-6-22(17-21)19-33-14-12-32(2)13-15-33/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,34)(H,30,31)/b9-8+
InChIKeySCANZEHBHPIJEQ-CMDGGOBGSA-N
MW485.66 g/mol
LogP5.03
Rot. Bonds7

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

N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 16730586) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID16730586
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIInChI=1S/C28H31N5OS/c1-20-24(29-27(34)18-23-7-4-16-35-23)10-11-26-28(20)25(30-31-26)9-8-21-5-3-6-22(17-21)19-33-14-12-32(2)13-15-33/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,34)(H,30,31)/b9-8+
InChIKeySCANZEHBHPIJEQ-CMDGGOBGSA-N
XLogP5.03
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 16730586) is N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is Cc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12.
What is the InChIKey of N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is SCANZEHBHPIJEQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-20-24(29-27(34)18-23-7-4-16-35-23)10-11-26-28(20)25(30-31-26)9-8-21-5-3-6-22(17-21)19-33-14-12-32(2)13-15-33/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,34)(H,30,31)/b9-8+.
What are the key properties of N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 485.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 16730586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).