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

C21H21N3O3S — CID 135963735

IUPAC2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccsc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-16-7-5-14(6-8-16)21(26)24-10-3-2-4-18(24)20-22-17(12-19(25)23-20)15-9-11-28-13-15/h5-9,11-13,18H,2-4,10H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyILHIZTOGUBOPLC-GOSISDBHSA-N
MW395.48 g/mol
LogP3.87
Rot. Bonds4

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

2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 135963735) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID135963735
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccsc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O3S/c1-27-16-7-5-14(6-8-16)21(26)24-10-3-2-4-18(24)20-22-17(12-19(25)23-20)15-9-11-28-13-15/h5-9,11-13,18H,2-4,10H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyILHIZTOGUBOPLC-GOSISDBHSA-N
XLogP3.87
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136858790
2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963138
2-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963720
2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963175
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-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 46421205
2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735792
3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175365
2-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136681468
2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682307
2-[(3R)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963244

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 135963735) is 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)N2CCCC[C@@H]2c2nc(-c3ccsc3)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is ILHIZTOGUBOPLC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-16-7-5-14(6-8-16)21(26)24-10-3-2-4-18(24)20-22-17(12-19(25)23-20)15-9-11-28-13-15/h5-9,11-13,18H,2-4,10H2,1H3,(H,22,23,25)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 395.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).