5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

C15H24N4OS2 — CID 45174260

IUPAC5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CSCCSC3)C2)cc1=O
InChIInChI=1S/C15H24N4OS2/c1-18-15(20)6-14(8-17-18)19-3-2-12(9-19)7-16-13-10-21-4-5-22-11-13/h6,8,12-13,16H,2-5,7,9-11H2,1H3
InChIKeyCOICOKHSRMSHEB-UHFFFAOYSA-N
MW340.52 g/mol
LogP1.04
Rot. Bonds4

About 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 45174260) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID45174260
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Name5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CSCCSC3)C2)cc1=O
InChIInChI=1S/C15H24N4OS2/c1-18-15(20)6-14(8-17-18)19-3-2-12(9-19)7-16-13-10-21-4-5-22-11-13/h6,8,12-13,16H,2-5,7,9-11H2,1H3
InChIKeyCOICOKHSRMSHEB-UHFFFAOYSA-N
XLogP1.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 45174260) is 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC(CNC3CSCCSC3)C2)cc1=O.
What is the InChIKey of 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is COICOKHSRMSHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS2/c1-18-15(20)6-14(8-17-18)19-3-2-12(9-19)7-16-13-10-21-4-5-22-11-13/h6,8,12-13,16H,2-5,7,9-11H2,1H3.
What are the key properties of 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 340.52 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 45174260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).