4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one

C21H26N4O2S — CID 22514007

IUPAC4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCCN1CCN(C(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C21H26N4O2S/c1-4-9-23-10-12-24(13-11-23)20(26)15(3)25-21(27)18-16-7-5-6-8-17(16)28-19(18)14(2)22-25/h5-8,15H,4,9-13H2,1-3H3
InChIKeyNSUQGJVUCXEQHA-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.03
Rot. Bonds4

About 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one

4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514007) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514007
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCCN1CCN(C(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C21H26N4O2S/c1-4-9-23-10-12-24(13-11-23)20(26)15(3)25-21(27)18-16-7-5-6-8-17(16)28-19(18)14(2)22-25/h5-8,15H,4,9-13H2,1-3H3
InChIKeyNSUQGJVUCXEQHA-UHFFFAOYSA-N
XLogP3.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514007) is 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one is CCCN1CCN(C(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is NSUQGJVUCXEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-4-9-23-10-12-24(13-11-23)20(26)15(3)25-21(27)18-16-7-5-6-8-17(16)28-19(18)14(2)22-25/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-oxo-1-(4-propylpiperazin-1-yl)propan-2-yl]-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).