N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide

C24H32N4O2S — CID 22514076

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCCC1CCCCN1CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29)
InChIKeyYVKDZHZNDVCQAL-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.25
Rot. Bonds7

About N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (PubChem CID 22514076) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
PubChem CID22514076
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
SMILESCCC1CCCCN1CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29)
InChIKeyYVKDZHZNDVCQAL-UHFFFAOYSA-N
XLogP4.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide (CID 22514076) is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is CCC1CCCCN1CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
The InChIKey is YVKDZHZNDVCQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-18-10-7-8-14-27(18)15-9-13-25-23(29)17(3)28-24(30)21-19-11-5-6-12-20(19)31-22(21)16(2)26-28/h5-6,11-12,17-18H,4,7-10,13-15H2,1-3H3,(H,25,29).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide has a molecular weight of 440.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide is sourced from PubChem (CID 22514076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).