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

C21H20ClN3O3S — CID 136735792

IUPAC2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H20ClN3O3S/c1-28-18-3-2-15(22)10-16(18)21(27)25-7-4-13(5-8-25)20-23-17(11-19(26)24-20)14-6-9-29-12-14/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24,26)
InChIKeyNMXHVMLRHOWNJN-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.18
Rot. Bonds4

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

2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (PubChem CID 136735792) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
PubChem CID136735792
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1
InChIInChI=1S/C21H20ClN3O3S/c1-28-18-3-2-15(22)10-16(18)21(27)25-7-4-13(5-8-25)20-23-17(11-19(26)24-20)14-6-9-29-12-14/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24,26)
InChIKeyNMXHVMLRHOWNJN-UHFFFAOYSA-N
XLogP4.18
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
2-[1-(2,5-dimethoxybenzoyl)piperidin-2-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136858790
1,3-dimethyl-6-[4-(6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 136763970
2-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136850277
4-thiophen-3-yl-2-[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136850627
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
5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136735402
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
2-[(3R)-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 135963244
2-[(3R)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850443

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one (CID 136735792) is 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is COc1ccc(Cl)cc1C(=O)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1.
What is the InChIKey of 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
The InChIKey is NMXHVMLRHOWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-28-18-3-2-15(22)10-16(18)21(27)25-7-4-13(5-8-25)20-23-17(11-19(26)24-20)14-6-9-29-12-14/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24,26).
What are the key properties of 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one?
2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one has a molecular weight of 429.93 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).