(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide

C24H31N3O3S — CID 30641796

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-18-8-9-19(2)22(16-18)25-24(28)23(20-6-4-3-5-7-20)27-13-11-26(12-14-27)21-10-15-31(29,30)17-21/h3-9,16,21,23H,10-15,17H2,1-2H3,(H,25,28)/t21-,23-/m0/s1
InChIKeyWJONOXFQDAXGLI-GMAHTHKFSA-N
MW441.60 g/mol
LogP2.79
Rot. Bonds5

About (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide

(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 30641796) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
PubChem CID30641796
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-18-8-9-19(2)22(16-18)25-24(28)23(20-6-4-3-5-7-20)27-13-11-26(12-14-27)21-10-15-31(29,30)17-21/h3-9,16,21,23H,10-15,17H2,1-2H3,(H,25,28)/t21-,23-/m0/s1
InChIKeyWJONOXFQDAXGLI-GMAHTHKFSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641777
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30739823
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282
1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227222
1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227219
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide (CID 30641796) is (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is WJONOXFQDAXGLI-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-18-8-9-19(2)22(16-18)25-24(28)23(20-6-4-3-5-7-20)27-13-11-26(12-14-27)21-10-15-31(29,30)17-21/h3-9,16,21,23H,10-15,17H2,1-2H3,(H,25,28)/t21-,23-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 441.60 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 30641796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).