(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone

C23H33N5OS — CID 20947299

IUPAC(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone
SMILESCCCC(C)N1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1
InChIInChI=1S/C23H33N5OS/c1-3-5-18(2)26-13-15-28(16-14-26)23(29)19-9-11-27(12-10-19)22-8-7-20(24-25-22)21-6-4-17-30-21/h4,6-8,17-19H,3,5,9-16H2,1-2H3
InChIKeyQDXSDAYPYGBRJB-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.75
Rot. Bonds6

About (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone

(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone (PubChem CID 20947299) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone
PubChem CID20947299
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone
SMILESCCCC(C)N1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1
InChIInChI=1S/C23H33N5OS/c1-3-5-18(2)26-13-15-28(16-14-26)23(29)19-9-11-27(12-10-19)22-8-7-20(24-25-22)21-6-4-17-30-21/h4,6-8,17-19H,3,5,9-16H2,1-2H3
InChIKeyQDXSDAYPYGBRJB-UHFFFAOYSA-N
XLogP3.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone (CID 20947299) is (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone is CCCC(C)N1CCN(C(=O)C2CCN(c3ccc(-c4cccs4)nn3)CC2)CC1.
What is the InChIKey of (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone?
The InChIKey is QDXSDAYPYGBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-3-5-18(2)26-13-15-28(16-14-26)23(29)19-9-11-27(12-10-19)22-8-7-20(24-25-22)21-6-4-17-30-21/h4,6-8,17-19H,3,5,9-16H2,1-2H3.
What are the key properties of (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone?
(4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone has a molecular weight of 427.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentan-2-ylpiperazin-1-yl)-[1-(6-thiophen-2-ylpyridazin-3-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 20947299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).