2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide

C21H30ClN3O2S — CID 86944860

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30ClN3O2S/c22-19-7-3-4-17(14-19)15-28-16-20(26)23-8-9-24-10-12-25(13-11-24)21(27)18-5-1-2-6-18/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,23,26)
InChIKeyAYVOAGXYXLVFOW-UHFFFAOYSA-N
MW424.01 g/mol
LogP3.02
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide (PubChem CID 86944860) has the molecular formula C21H30ClN3O2S and a molecular weight of 424.01 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide
PubChem CID86944860
Molecular FormulaC21H30ClN3O2S
Molecular Weight424.01 g/mol
Exact Mass423.17
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30ClN3O2S/c22-19-7-3-4-17(14-19)15-28-16-20(26)23-8-9-24-10-12-25(13-11-24)21(27)18-5-1-2-6-18/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,23,26)
InChIKeyAYVOAGXYXLVFOW-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391216
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-(2,3-dichlorophenyl)propanamide
CID 86944746
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
CID 86944721
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 55629070
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
2,4-dichloro-N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]benzamide
CID 42697337
N-(2-aminoethyl)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide
CID 119479747

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide (CID 86944860) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide is O=C(CSCc1cccc(Cl)c1)NCCN1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide?
The InChIKey is AYVOAGXYXLVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2S/c22-19-7-3-4-17(14-19)15-28-16-20(26)23-8-9-24-10-12-25(13-11-24)21(27)18-5-1-2-6-18/h3-4,7,14,18H,1-2,5-6,8-13,15-16H2,(H,23,26).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide has a molecular weight of 424.01 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 86944860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).