2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C22H27N3O2S — CID 39075982

IUPAC2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCc1cccc(N2CCN(C(=O)CSCC(=O)Nc3ccccc3)CC2)c1C
InChIInChI=1S/C22H27N3O2S/c1-17-7-6-10-20(18(17)2)24-11-13-25(14-12-24)22(27)16-28-15-21(26)23-19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H,23,26)
InChIKeyFOGHYZNXRFIBCU-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.32
Rot. Bonds6

About 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 39075982) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID39075982
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCc1cccc(N2CCN(C(=O)CSCC(=O)Nc3ccccc3)CC2)c1C
InChIInChI=1S/C22H27N3O2S/c1-17-7-6-10-20(18(17)2)24-11-13-25(14-12-24)22(27)16-28-15-21(26)23-19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H,23,26)
InChIKeyFOGHYZNXRFIBCU-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 7661767
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylsulfonyl]-N-phenylacetamide
CID 39080307
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
CID 108950576

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 39075982) is 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide is Cc1cccc(N2CCN(C(=O)CSCC(=O)Nc3ccccc3)CC2)c1C.
What is the InChIKey of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is FOGHYZNXRFIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17-7-6-10-20(18(17)2)24-11-13-25(14-12-24)22(27)16-28-15-21(26)23-19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 397.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 39075982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).