2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one

C24H29N3OS — CID 71477360

IUPAC2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one
SMILESCC1CCN(CCCn2nc(-c3ccccc3)cc(Cc3cccs3)c2=O)CC1
InChIInChI=1S/C24H29N3OS/c1-19-10-14-26(15-11-19)12-6-13-27-24(28)21(17-22-9-5-16-29-22)18-23(25-27)20-7-3-2-4-8-20/h2-5,7-9,16,18-19H,6,10-15,17H2,1H3
InChIKeyYKGDNYRVJPICQN-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.68
Rot. Bonds7

About 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one

2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one (PubChem CID 71477360) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one
PubChem CID71477360
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one
SMILESCC1CCN(CCCn2nc(-c3ccccc3)cc(Cc3cccs3)c2=O)CC1
InChIInChI=1S/C24H29N3OS/c1-19-10-14-26(15-11-19)12-6-13-27-24(28)21(17-22-9-5-16-29-22)18-23(25-27)20-7-3-2-4-8-20/h2-5,7-9,16,18-19H,6,10-15,17H2,1H3
InChIKeyYKGDNYRVJPICQN-UHFFFAOYSA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one?
The IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one (CID 71477360) is 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one is CC1CCN(CCCn2nc(-c3ccccc3)cc(Cc3cccs3)c2=O)CC1.
What is the InChIKey of 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one?
The InChIKey is YKGDNYRVJPICQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-19-10-14-26(15-11-19)12-6-13-27-24(28)21(17-22-9-5-16-29-22)18-23(25-27)20-7-3-2-4-8-20/h2-5,7-9,16,18-19H,6,10-15,17H2,1H3.
What are the key properties of 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one?
2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one has a molecular weight of 407.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperidin-1-yl)propyl]-6-phenyl-4-(thiophen-2-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 71477360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).