1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone

C27H28N6O2S — CID 129266311

IUPAC1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C27H28N6O2S/c1-18(34)26-24(28-17-21-5-3-4-20-10-15-36-27(20)21)16-25(30-31-26)29-22-6-8-23(9-7-22)33-13-11-32(12-14-33)19(2)35/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeyLCCRGASYOYWVQY-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.92
Rot. Bonds7

About 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone (PubChem CID 129266311) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone
PubChem CID129266311
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12
InChIInChI=1S/C27H28N6O2S/c1-18(34)26-24(28-17-21-5-3-4-20-10-15-36-27(20)21)16-25(30-31-26)29-22-6-8-23(9-7-22)33-13-11-32(12-14-33)19(2)35/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeyLCCRGASYOYWVQY-UHFFFAOYSA-N
XLogP4.92
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone (CID 129266311) is 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1NCc1cccc2ccsc12.
What is the InChIKey of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone?
The InChIKey is LCCRGASYOYWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-18(34)26-24(28-17-21-5-3-4-20-10-15-36-27(20)21)16-25(30-31-26)29-22-6-8-23(9-7-22)33-13-11-32(12-14-33)19(2)35/h3-10,15-16H,11-14,17H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone?
1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone has a molecular weight of 500.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazin-3-yl]ethanone is sourced from PubChem (CID 129266311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).