5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one

C15H26N4OS — CID 56906747

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one
SMILESCC(C)SCCn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C15H26N4OS/c1-13(2)21-10-9-19-15(20)11-14(12-16-19)18-6-4-5-17(3)7-8-18/h11-13H,4-10H2,1-3H3
InChIKeyHXFCIUNAAPBBJO-UHFFFAOYSA-N
MW310.47 g/mol
LogP1.53
Rot. Bonds5

About 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one

5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one (PubChem CID 56906747) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one
PubChem CID56906747
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one
SMILESCC(C)SCCn1ncc(N2CCCN(C)CC2)cc1=O
InChIInChI=1S/C15H26N4OS/c1-13(2)21-10-9-19-15(20)11-14(12-16-19)18-6-4-5-17(3)7-8-18/h11-13H,4-10H2,1-3H3
InChIKeyHXFCIUNAAPBBJO-UHFFFAOYSA-N
XLogP1.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one (CID 56906747) is 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one is CC(C)SCCn1ncc(N2CCCN(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one?
The InChIKey is HXFCIUNAAPBBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-13(2)21-10-9-19-15(20)11-14(12-16-19)18-6-4-5-17(3)7-8-18/h11-13H,4-10H2,1-3H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one?
5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one has a molecular weight of 310.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylsulfanylethyl)pyridazin-3-one is sourced from PubChem (CID 56906747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).