2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

C17H21ClN2O2S — CID 78778947

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H21ClN2O2S/c18-15-3-1-2-13(10-15)11-23-12-16(21)19-6-8-20(9-7-19)17(22)14-4-5-14/h1-3,10,14H,4-9,11-12H2
InChIKeyPFWZDVNISSAWAN-UHFFFAOYSA-N
MW352.89 g/mol
LogP2.65
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 78778947) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
PubChem CID78778947
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H21ClN2O2S/c18-15-3-1-2-13(10-15)11-23-12-16(21)19-6-8-20(9-7-19)17(22)14-4-5-14/h1-3,10,14H,4-9,11-12H2
InChIKeyPFWZDVNISSAWAN-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46461940
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide
CID 86944860
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 134021917
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31148775
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (CID 78778947) is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is O=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is PFWZDVNISSAWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c18-15-3-1-2-13(10-15)11-23-12-16(21)19-6-8-20(9-7-19)17(22)14-4-5-14/h1-3,10,14H,4-9,11-12H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 352.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 78778947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).