2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C21H23ClFN3O2S — CID 27849834

IUPAC2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O2S/c22-17-3-1-2-16(12-17)14-29-15-21(28)26-10-8-25(9-11-26)13-20(27)24-19-6-4-18(23)5-7-19/h1-7,12H,8-11,13-15H2,(H,24,27)
InChIKeyAWGMOKTUHCVZRZ-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.50
Rot. Bonds7

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

2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 27849834) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID27849834
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O2S/c22-17-3-1-2-16(12-17)14-29-15-21(28)26-10-8-25(9-11-26)13-20(27)24-19-6-4-18(23)5-7-19/h1-7,12H,8-11,13-15H2,(H,24,27)
InChIKeyAWGMOKTUHCVZRZ-UHFFFAOYSA-N
XLogP3.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31148775
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55376747
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 55364379
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 3423376
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
N-(3-fluorophenyl)-2-[4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]acetamide
CID 9020375
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 27849834) is 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is AWGMOKTUHCVZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c22-17-3-1-2-16(12-17)14-29-15-21(28)26-10-8-25(9-11-26)13-20(27)24-19-6-4-18(23)5-7-19/h1-7,12H,8-11,13-15H2,(H,24,27).
What are the key properties of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 435.95 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 27849834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).