5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H24N4OS — CID 126940939

IUPAC5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(c3nc4c(s3)CCCC4)CC2)c1=O
InChIInChI=1S/C18H24N4OS/c1-13-10-19-12-22(17(13)23)11-14-6-8-21(9-7-14)18-20-15-4-2-3-5-16(15)24-18/h10,12,14H,2-9,11H2,1H3
InChIKeyLJVXOFFLIMJJMM-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.80
Rot. Bonds3

About 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940939) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940939
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(c3nc4c(s3)CCCC4)CC2)c1=O
InChIInChI=1S/C18H24N4OS/c1-13-10-19-12-22(17(13)23)11-14-6-8-21(9-7-14)18-20-15-4-2-3-5-16(15)24-18/h10,12,14H,2-9,11H2,1H3
InChIKeyLJVXOFFLIMJJMM-UHFFFAOYSA-N
XLogP2.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

3-(cyclobutylmethyl)-5-methylpyrimidin-4-one
CID 126857617
3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940695
3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-ylmethyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940860
3-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940770
3-[[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940763
5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940921
5-methyl-3-[[1-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940857
6-methyl-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913805
5-methyl-3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940731
5-methyl-3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940641
3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940726
3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940725

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126940939) is 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(c3nc4c(s3)CCCC4)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is LJVXOFFLIMJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-10-19-12-22(17(13)23)11-14-6-8-21(9-7-14)18-20-15-4-2-3-5-16(15)24-18/h10,12,14H,2-9,11H2,1H3.
What are the key properties of 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 344.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).