1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C20H21Cl2N3O2S — CID 55956642

IUPAC1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H21Cl2N3O2S/c1-12-9-13(2)24-20(23-12)28-11-18(26)25-7-5-14(6-8-25)19(27)15-3-4-16(21)17(22)10-15/h3-4,9-10,14H,5-8,11H2,1-2H3
InChIKeyFQGAVBRUZQJAPD-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 55956642) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID55956642
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H21Cl2N3O2S/c1-12-9-13(2)24-20(23-12)28-11-18(26)25-7-5-14(6-8-25)19(27)15-3-4-16(21)17(22)10-15/h3-4,9-10,14H,5-8,11H2,1-2H3
InChIKeyFQGAVBRUZQJAPD-UHFFFAOYSA-N
XLogP4.61
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
methyl 2-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56567769
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
5-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520872
(3,4-dichlorophenyl)-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]methanone
CID 51123065
(3,4-dichlorophenyl)-[1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-4-yl]methanone
CID 94796993
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119624730
(3,4-dichlorophenyl)-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-4-yl]methanone
CID 55956901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 55956642) is 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCC(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is FQGAVBRUZQJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-12-9-13(2)24-20(23-12)28-11-18(26)25-7-5-14(6-8-25)19(27)15-3-4-16(21)17(22)10-15/h3-4,9-10,14H,5-8,11H2,1-2H3.
What are the key properties of 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 438.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 55956642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).