2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one

C15H24N4OS — CID 45239866

IUPAC2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CCSC3)CC2)cc1=O
InChIInChI=1S/C15H24N4OS/c1-18-15(20)8-14(10-17-18)19-5-2-12(3-6-19)9-16-13-4-7-21-11-13/h8,10,12-13,16H,2-7,9,11H2,1H3
InChIKeyHMTIKNOSSRLHNC-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one

2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 45239866) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID45239866
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCC(CNC3CCSC3)CC2)cc1=O
InChIInChI=1S/C15H24N4OS/c1-18-15(20)8-14(10-17-18)19-5-2-12(3-6-19)9-16-13-4-7-21-11-13/h8,10,12-13,16H,2-7,9,11H2,1H3
InChIKeyHMTIKNOSSRLHNC-UHFFFAOYSA-N
XLogP1.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-[(3R)-3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 30869335
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
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
5-(4-methylpiperidin-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 102819940
5-(4-methylpiperidin-1-yl)-2-[[(2R)-pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 102819941
5-(4-Methylpiperidin-1-yl)-2-(pyrrolidin-2-ylmethyl)pyridazin-3-one
CID 114395950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one (CID 45239866) is 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one is Cn1ncc(N2CCC(CNC3CCSC3)CC2)cc1=O.
What is the InChIKey of 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is HMTIKNOSSRLHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-18-15(20)8-14(10-17-18)19-5-2-12(3-6-19)9-16-13-4-7-21-11-13/h8,10,12-13,16H,2-7,9,11H2,1H3.
What are the key properties of 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 308.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(thiolan-3-ylamino)methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 45239866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).