2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

C22H23N3O2S — CID 136816477

IUPAC2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCc1cccc(CC(=O)N2CCCC(c3nc(-c4ccsc4)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C22H23N3O2S/c1-15-4-2-5-16(10-15)11-21(27)25-8-3-6-17(13-25)22-23-19(12-20(26)24-22)18-7-9-28-14-18/h2,4-5,7,9-10,12,14,17H,3,6,8,11,13H2,1H3,(H,23,24,26)
InChIKeyGTNDBMWAOOSQSR-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.76
Rot. Bonds4

About 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 136816477) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID136816477
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCc1cccc(CC(=O)N2CCCC(c3nc(-c4ccsc4)cc(=O)[nH]3)C2)c1
InChIInChI=1S/C22H23N3O2S/c1-15-4-2-5-16(10-15)11-21(27)25-8-3-6-17(13-25)22-23-19(12-20(26)24-22)18-7-9-28-14-18/h2,4-5,7,9-10,12,14,17H,3,6,8,11,13H2,1H3,(H,23,24,26)
InChIKeyGTNDBMWAOOSQSR-UHFFFAOYSA-N
XLogP3.76
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681404
2-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681468
2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820909
2-[(3R)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963244
2-[1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881217
2-(3-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 110103996
2-(3-fluorophenyl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 124998243
1-[(3R)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95816388
2-[1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881215
2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16671019
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
4-methyl-2-(1-propanoylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136804079

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 136816477) is 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is Cc1cccc(CC(=O)N2CCCC(c3nc(-c4ccsc4)cc(=O)[nH]3)C2)c1.
What is the InChIKey of 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is GTNDBMWAOOSQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-4-2-5-16(10-15)11-21(27)25-8-3-6-17(13-25)22-23-19(12-20(26)24-22)18-7-9-28-14-18/h2,4-5,7,9-10,12,14,17H,3,6,8,11,13H2,1H3,(H,23,24,26).
What are the key properties of 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 393.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylphenyl)acetyl]piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136816477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).