2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

C22H23N3O4S — CID 136858790

IUPAC2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(=O)N2CCCCC2c2nc(-c3ccsc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O4S/c1-28-15-6-7-19(29-2)16(11-15)22(27)25-9-4-3-5-18(25)21-23-17(12-20(26)24-21)14-8-10-30-13-14/h6-8,10-13,18H,3-5,9H2,1-2H3,(H,23,24,26)
InChIKeyISMBSMWBKQHXDQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.88
Rot. Bonds5

About 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one

2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 136858790) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID136858790
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(=O)N2CCCCC2c2nc(-c3ccsc3)cc(=O)[nH]2)c1
InChIInChI=1S/C22H23N3O4S/c1-28-15-6-7-19(29-2)16(11-15)22(27)25-9-4-3-5-18(25)21-23-17(12-20(26)24-21)14-8-10-30-13-14/h6-8,10-13,18H,3-5,9H2,1-2H3,(H,23,24,26)
InChIKeyISMBSMWBKQHXDQ-UHFFFAOYSA-N
XLogP3.88
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963735
2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
2-[(2R)-1-[2-(4-ethoxyphenyl)acetyl]piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963720
2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963138
2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735792
2-[(2S)-1-(3-phenylpropanoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963175
(2,5-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218061
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-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 17488299
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 43018862
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136735402
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 136858790) is 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is COc1ccc(OC)c(C(=O)N2CCCCC2c2nc(-c3ccsc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is ISMBSMWBKQHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-15-6-7-19(29-2)16(11-15)22(27)25-9-4-3-5-18(25)21-23-17(12-20(26)24-21)14-8-10-30-13-14/h6-8,10-13,18H,3-5,9H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 425.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136858790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).