2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide

C23H29N3O3S — CID 40773378

IUPAC2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[S@](=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-13-18(2)23(19(3)14-17)24-21(27)15-30(29)16-22(28)26-11-9-25(10-12-26)20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,24,27)/t30-/m0/s1
InChIKeyIMKWRUJRAYNPEA-PMERELPUSA-N
MW427.57 g/mol
LogP2.65
Rot. Bonds6

About 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 40773378) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID40773378
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)C[S@](=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-13-18(2)23(19(3)14-17)24-21(27)15-30(29)16-22(28)26-11-9-25(10-12-26)20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,24,27)/t30-/m0/s1
InChIKeyIMKWRUJRAYNPEA-PMERELPUSA-N
XLogP2.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl-N-(2,4,6-trimethylphenyl)acetamide
CID 655763
1-(4-phenylpiperazin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 2709723
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]-N-(3-phenylpropyl)acetamide
CID 11902798
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408
4-phenyl-N,N'-bis(2,4,6-trimethylphenyl)piperazine-1-carboximidamide
CID 4125324
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051
1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092098
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
2-(4-piperidin-1-ylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 37221892
N-(2,3-dihydro-1H-inden-5-yl)-2-[(S)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfinyl]acetamide
CID 11903236
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015407

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 40773378) is 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)C[S@](=O)CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is IMKWRUJRAYNPEA-PMERELPUSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-13-18(2)23(19(3)14-17)24-21(27)15-30(29)16-22(28)26-11-9-25(10-12-26)20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,24,27)/t30-/m0/s1.
What are the key properties of 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 427.57 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfinyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 40773378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).