5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide

C17H25NO4S — CID 94808949

IUPAC5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H25NO4S/c1-13-6-7-14(2)16(11-13)22-9-4-3-5-17(19)18-15-8-10-23(20,21)12-15/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyWGXXLHIHNOPZOA-HNNXBMFYSA-N
MW339.46 g/mol
LogP2.16
Rot. Bonds7

About 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide

5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide (PubChem CID 94808949) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
PubChem CID94808949
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H25NO4S/c1-13-6-7-14(2)16(11-13)22-9-4-3-5-17(19)18-15-8-10-23(20,21)12-15/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyWGXXLHIHNOPZOA-HNNXBMFYSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 95149403
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
5-(2,5-dimethylphenoxy)-N-[1-(furan-3-carbonyl)piperidin-4-yl]pentanamide
CID 47882723
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide?
The IUPAC name of 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide (CID 94808949) is 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide is Cc1ccc(C)c(OCCCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide?
The InChIKey is WGXXLHIHNOPZOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13-6-7-14(2)16(11-13)22-9-4-3-5-17(19)18-15-8-10-23(20,21)12-15/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide?
5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide has a molecular weight of 339.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]pentanamide is sourced from PubChem (CID 94808949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).