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

C22H23N3O2S — CID 135963175

IUPAC2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESO=C(CCc1ccccc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[nH]1
InChIInChI=1S/C22H23N3O2S/c26-20-14-18(17-11-13-28-15-17)23-22(24-20)19-8-4-5-12-25(19)21(27)10-9-16-6-2-1-3-7-16/h1-3,6-7,11,13-15,19H,4-5,8-10,12H2,(H,23,24,26)/t19-/m0/s1
InChIKeyFKQPQMWZLLPRLF-IBGZPJMESA-N
MW393.51 g/mol
LogP4.18
Rot. Bonds5

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

2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 135963175) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID135963175
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESO=C(CCc1ccccc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[nH]1
InChIInChI=1S/C22H23N3O2S/c26-20-14-18(17-11-13-28-15-17)23-22(24-20)19-8-4-5-12-25(19)21(27)10-9-16-6-2-1-3-7-16/h1-3,6-7,11,13-15,19H,4-5,8-10,12H2,(H,23,24,26)/t19-/m0/s1
InChIKeyFKQPQMWZLLPRLF-IBGZPJMESA-N
XLogP4.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963720
4-thiophen-3-yl-2-[(2R)-1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-2-yl]-1H-pyrimidin-6-one
CID 135963789
2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963735
2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963138
2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850480
2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136858790
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 40820976
2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820909
7-cyclopentyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796482
6-cyclohexyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796262
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 27055411
2-[1-(3-phenylpropanoyl)piperidin-4-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881093

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 135963175) is 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is O=C(CCc1ccccc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[nH]1.
What is the InChIKey of 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is FKQPQMWZLLPRLF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-20-14-18(17-11-13-28-15-17)23-22(24-20)19-8-4-5-12-25(19)21(27)10-9-16-6-2-1-3-7-16/h1-3,6-7,11,13-15,19H,4-5,8-10,12H2,(H,23,24,26)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 393.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135963175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).