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

C20H30N4O4S2 — CID 20939799

IUPAC3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C20H30N4O4S2/c1-15(2)28-14-4-11-23(3)16-9-12-24(13-10-16)30(26,27)20-8-6-18(29-20)17-5-7-19(25)22-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyOUMKRDVXTRNDPL-UHFFFAOYSA-N
MW454.62 g/mol
LogP2.40
Rot. Bonds9

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

3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20939799) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20939799
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C20H30N4O4S2/c1-15(2)28-14-4-11-23(3)16-9-12-24(13-10-16)30(26,27)20-8-6-18(29-20)17-5-7-19(25)22-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,25)
InChIKeyOUMKRDVXTRNDPL-UHFFFAOYSA-N
XLogP2.40
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20939799) is 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is CC(C)OCCCN(C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1.
What is the InChIKey of 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is OUMKRDVXTRNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-15(2)28-14-4-11-23(3)16-9-12-24(13-10-16)30(26,27)20-8-6-18(29-20)17-5-7-19(25)22-21-17/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,25).
What are the key properties of 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 454.62 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20939799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).