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

C17H24N4O3S2 — CID 20939822

IUPAC3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C17H24N4O3S2/c1-12(2)20(3)13-8-10-21(11-9-13)26(23,24)17-7-5-15(25-17)14-4-6-16(22)19-18-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,22)
InChIKeyIQNVJONXQODEST-UHFFFAOYSA-N
MW396.54 g/mol
LogP1.99
Rot. Bonds5

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

3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20939822) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20939822
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C17H24N4O3S2/c1-12(2)20(3)13-8-10-21(11-9-13)26(23,24)17-7-5-15(25-17)14-4-6-16(22)19-18-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,22)
InChIKeyIQNVJONXQODEST-UHFFFAOYSA-N
XLogP1.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-({4-[(3-isopropoxypropyl)(methyl)amino]piperidino}sulfonyl)-2-thienyl]-3(2H)-pyridazinone
CID 20939799
3-[5-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 20939800
N-Butyl-5-(6-oxo-1,6-dihydropyridazin-3-YL)-N-[(thiophen-2-YL)methyl]thiophene-2-sulfonamide
CID 20939863
N-cyclohexyl-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 6624608
N-[2-(cyclohexen-1-yl)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20922994
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
5-(6-Oxo-1,6-dihydropyridazin-3-YL)-N-[2-(pyrrolidin-1-YL)ethyl]thiophene-2-sulfonamide
CID 20939807
5-(6-Oxo-1,6-dihydropyridazin-3-YL)-N-({1-[2-(thiophen-2-YL)ethyl]piperidin-4-YL}methyl)thiophene-2-sulfonamide
CID 20939857
2-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671532
2-[[(3S)-1-propylsulfonylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671533

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20939822) is 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is CC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1.
What is the InChIKey of 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is IQNVJONXQODEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-12(2)20(3)13-8-10-21(11-9-13)26(23,24)17-7-5-15(25-17)14-4-6-16(22)19-18-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,22).
What are the key properties of 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 396.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20939822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).