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

C22H23N3O4S — CID 136735444

IUPAC2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)c(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-28-16-3-4-17(19(11-16)29-2)22(27)25-8-5-14(6-9-25)21-23-18(12-20(26)24-21)15-7-10-30-13-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,23,24,26)
InChIKeyOKAOEQZIRWWREG-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.54
Rot. Bonds5

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

2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 136735444) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID136735444
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)c(OC)c1
InChIInChI=1S/C22H23N3O4S/c1-28-16-3-4-17(19(11-16)29-2)22(27)25-8-5-14(6-9-25)21-23-18(12-20(26)24-21)15-7-10-30-13-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,23,24,26)
InChIKeyOKAOEQZIRWWREG-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735792
2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136858790
2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136850277
1,3-dimethyl-6-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 136763970
4-thiophen-3-yl-2-[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136850627
2-[(2R)-1-(4-methoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963735
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136735402
5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 136881648
(5R)-5-[2-oxo-2-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 136682538
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
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-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 136735444) is 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[nH]3)CC2)c(OC)c1.
What is the InChIKey of 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is OKAOEQZIRWWREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-16-3-4-17(19(11-16)29-2)22(27)25-8-5-14(6-9-25)21-23-18(12-20(26)24-21)15-7-10-30-13-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 425.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).