3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C19H28N4O4S2 — CID 20939800

IUPAC3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C19H28N4O4S2/c1-3-27-14-4-11-22(2)15-9-12-23(13-10-15)29(25,26)19-8-6-17(28-19)16-5-7-18(24)21-20-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24)
InChIKeyMVXPQIBWKNOFCK-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.01
Rot. Bonds9

About 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20939800) has the molecular formula C19H28N4O4S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20939800
Molecular FormulaC19H28N4O4S2
Molecular Weight440.59 g/mol
Exact Mass440.16
IUPAC Name3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C19H28N4O4S2/c1-3-27-14-4-11-22(2)15-9-12-23(13-10-15)29(25,26)19-8-6-17(28-19)16-5-7-18(24)21-20-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24)
InChIKeyMVXPQIBWKNOFCK-UHFFFAOYSA-N
XLogP2.01
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[5-({4-[(3-isopropoxypropyl)(methyl)amino]piperidino}sulfonyl)-2-thienyl]-3(2H)-pyridazinone
CID 20939799
6-[5-({4-[Methyl(propan-2-YL)amino]piperidin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20939822
N-cyclohexyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 6624608
N,N-bis(2-methylpropyl)-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923044
N-butyl-N-methyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923054
N-[3-(azepan-1-yl)propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20939805
ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate
CID 45106649
N,N-dibutyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 20923009
6-{5-[(4-Methylpiperidin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923022
6-{5-[(4-Cyclohexylpiperazin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923027
N-[3-(3-methylpiperidin-1-yl)propyl]-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 20923081
N-cyclohexyl-2-[methyl-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylamino]acetamide
CID 20926900

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20939800) is 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is CCOCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1.
What is the InChIKey of 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is MVXPQIBWKNOFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S2/c1-3-27-14-4-11-22(2)15-9-12-23(13-10-15)29(25,26)19-8-6-17(28-19)16-5-7-18(24)21-20-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,21,24).
What are the key properties of 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 440.59 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20939800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).