1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

C22H25ClN4O2S — CID 52559891

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O2S/c23-18-4-3-5-19(14-18)25-10-12-26(13-11-25)21(28)16-30-20-7-6-17(15-24-20)22(29)27-8-1-2-9-27/h3-7,14-15H,1-2,8-13,16H2
InChIKeyZKNNFZOPOFUDIW-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 52559891) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID52559891
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O2S/c23-18-4-3-5-19(14-18)25-10-12-26(13-11-25)21(28)16-30-20-7-6-17(15-24-20)22(29)27-8-1-2-9-27/h3-7,14-15H,1-2,8-13,16H2
InChIKeyZKNNFZOPOFUDIW-UHFFFAOYSA-N
XLogP3.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(cyclopentylamino)-3-pyridinyl]methanone
CID 109152186
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 55539083
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[6-(butan-2-ylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109151978
[4-(3-chlorophenyl)piperazin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 110854505
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (CID 52559891) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is ZKNNFZOPOFUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c23-18-4-3-5-19(14-18)25-10-12-26(13-11-25)21(28)16-30-20-7-6-17(15-24-20)22(29)27-8-1-2-9-27/h3-7,14-15H,1-2,8-13,16H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 444.99 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 52559891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).