1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone

C20H23N3O3S — CID 55670291

IUPAC1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSCc3cccnc3)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-26-18-6-4-17(5-7-18)20(25)23-11-9-22(10-12-23)19(24)15-27-14-16-3-2-8-21-13-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBCGDAMFDJPGJHP-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone (PubChem CID 55670291) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
PubChem CID55670291
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSCc3cccnc3)CC2)cc1
InChIInChI=1S/C20H23N3O3S/c1-26-18-6-4-17(5-7-18)20(25)23-11-9-22(10-12-23)19(24)15-27-14-16-3-2-8-21-13-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyBCGDAMFDJPGJHP-UHFFFAOYSA-N
XLogP2.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55691441
(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
[4-(4-methoxyphenoxy)phenyl]-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 166623335
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55686756
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
methyl 4-(4-methoxybenzoyl)-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
CID 78454993
3-cyclopentyl-1-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 30854834
(4-methoxyphenyl)-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78848111

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone (CID 55670291) is 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone is COc1ccc(C(=O)N2CCN(C(=O)CSCc3cccnc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone?
The InChIKey is BCGDAMFDJPGJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-26-18-6-4-17(5-7-18)20(25)23-11-9-22(10-12-23)19(24)15-27-14-16-3-2-8-21-13-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone?
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone has a molecular weight of 385.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 55670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).