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

C15H24N4OS2 — CID 30869335

IUPAC5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H](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/t12-/m1/s1
InChIKeyCOICOKHSRMSHEB-GFCCVEGCSA-N
MW340.52 g/mol
LogP1.04
Rot. Bonds4

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

5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 30869335) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID30869335
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Name5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H](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/t12-/m1/s1
InChIKeyCOICOKHSRMSHEB-GFCCVEGCSA-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-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one with MolForge

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Related Compounds

5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one
CID 45174260
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(ethylthio)ethyl]pyridazin-3(2H)-one
CID 45220667
5-[(3S)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 30869331
2-methyl-5-[4-[[[(3R)-thiolan-3-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 31161606
2-methyl-5-[4-[[[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 31161610
2-methyl-5-{4-[(tetrahydro-3-thienylamino)methyl]piperidin-1-yl}pyridazin-3(2H)-one
CID 45239866
N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(propylthio)acetamide
CID 70714510
N-[[(3S)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 96367928
N-[[(3R)-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 96367929

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 30869335) is 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CC[C@H](CNC3CSCCSC3)C2)cc1=O.
What is the InChIKey of 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is COICOKHSRMSHEB-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of 5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
5-[(3R)-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-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 30869335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).