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

C27H29N5OS — CID 23583059

IUPACN-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIInChI=1S/C27H29N5OS/c1-31-11-13-32(14-12-31)19-21-5-2-4-20(16-21)7-9-25-24-17-22(8-10-26(24)30-29-25)28-27(33)18-23-6-3-15-34-23/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,33)(H,29,30)/b9-7+
InChIKeyPWZXORMRRWDONZ-VQHVLOKHSA-N
MW471.63 g/mol
LogP4.72
Rot. Bonds7

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

N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 23583059) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID23583059
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC NameN-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIInChI=1S/C27H29N5OS/c1-31-11-13-32(14-12-31)19-21-5-2-4-20(16-21)7-9-25-24-17-22(8-10-26(24)30-29-25)28-27(33)18-23-6-3-15-34-23/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,33)(H,29,30)/b9-7+
InChIKeyPWZXORMRRWDONZ-VQHVLOKHSA-N
XLogP4.72
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 23583059) is N-[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-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1.
What is the InChIKey of N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is PWZXORMRRWDONZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-31-11-13-32(14-12-31)19-21-5-2-4-20(16-21)7-9-25-24-17-22(8-10-26(24)30-29-25)28-27(33)18-23-6-3-15-34-23/h2-10,15-17H,11-14,18-19H2,1H3,(H,28,33)(H,29,30)/b9-7+.
What are the key properties of N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 471.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 23583059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).