3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H18N4O2S — CID 126944715

IUPAC3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C18H18N4O2S/c23-16-5-8-19-12-22(16)11-13-6-9-21(10-7-13)18(24)17-20-14-3-1-2-4-15(14)25-17/h1-5,8,12-13H,6-7,9-11H2
InChIKeyJFLAOLWDJQRQNV-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.41
Rot. Bonds3

About 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944715) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944715
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=C(c1nc2ccccc2s1)N1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C18H18N4O2S/c23-16-5-8-19-12-22(16)11-13-6-9-21(10-7-13)18(24)17-20-14-3-1-2-4-15(14)25-17/h1-5,8,12-13H,6-7,9-11H2
InChIKeyJFLAOLWDJQRQNV-UHFFFAOYSA-N
XLogP2.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943364
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862679
3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944705
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
1,3-benzothiazol-2-yl-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617145
1,3-benzothiazol-2-yl-[4-(1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 126857975
1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 131702861
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916069
3-[[1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944759
1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146043
4-[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156264

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944715) is 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=C(c1nc2ccccc2s1)N1CCC(Cn2cnccc2=O)CC1.
What is the InChIKey of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is JFLAOLWDJQRQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-16-5-8-19-12-22(16)11-13-6-9-21(10-7-13)18(24)17-20-14-3-1-2-4-15(14)25-17/h1-5,8,12-13H,6-7,9-11H2.
What are the key properties of 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).