4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one

C22H21N3OS — CID 137205363

IUPAC4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCN(Cc3cccc4c3sc3ccccc34)C2)nc[nH]1
InChIInChI=1S/C22H21N3OS/c26-21-11-19(23-14-24-21)15-6-4-10-25(12-15)13-16-5-3-8-18-17-7-1-2-9-20(17)27-22(16)18/h1-3,5,7-9,11,14-15H,4,6,10,12-13H2,(H,23,24,26)
InChIKeyZXLYDOSJMRWJQY-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.52
Rot. Bonds3

About 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one

4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137205363) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID137205363
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCN(Cc3cccc4c3sc3ccccc34)C2)nc[nH]1
InChIInChI=1S/C22H21N3OS/c26-21-11-19(23-14-24-21)15-6-4-10-25(12-15)13-16-5-3-8-18-17-7-1-2-9-20(17)27-22(16)18/h1-3,5,7-9,11,14-15H,4,6,10,12-13H2,(H,23,24,26)
InChIKeyZXLYDOSJMRWJQY-UHFFFAOYSA-N
XLogP4.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(3-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135892902
1-(dibenzothiophen-4-ylmethyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131893219
4-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858529
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
2-pyridin-2-yl-4-[(3S)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673596
1-methyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 137196543
4-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858527
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
4-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136673578
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802
4-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765796
4-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765806

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 137205363) is 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one is O=c1cc(C2CCCN(Cc3cccc4c3sc3ccccc34)C2)nc[nH]1.
What is the InChIKey of 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is ZXLYDOSJMRWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-21-11-19(23-14-24-21)15-6-4-10-25(12-15)13-16-5-3-8-18-17-7-1-2-9-20(17)27-22(16)18/h1-3,5,7-9,11,14-15H,4,6,10,12-13H2,(H,23,24,26).
What are the key properties of 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one?
4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 375.50 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dibenzothiophen-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137205363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).