2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide

C24H31NO5S — CID 18818102

IUPAC2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-4-10-29-22-7-5-20(6-8-22)15-25(21-9-11-31(27,28)17-21)24(26)16-30-23-13-18(2)12-19(3)14-23/h5-8,12-14,21H,4,9-11,15-17H2,1-3H3
InChIKeyJAJADMPWDBIRGV-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.69
Rot. Bonds9

About 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide

2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide (PubChem CID 18818102) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
PubChem CID18818102
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
SMILESCCCOc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-4-10-29-22-7-5-20(6-8-22)15-25(21-9-11-31(27,28)17-21)24(26)16-30-23-13-18(2)12-19(3)14-23/h5-8,12-14,21H,4,9-11,15-17H2,1-3H3
InChIKeyJAJADMPWDBIRGV-UHFFFAOYSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3360224
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide (CID 18818102) is 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide is CCCOc1ccc(CN(C(=O)COc2cc(C)cc(C)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide?
The InChIKey is JAJADMPWDBIRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-4-10-29-22-7-5-20(6-8-22)15-25(21-9-11-31(27,28)17-21)24(26)16-30-23-13-18(2)12-19(3)14-23/h5-8,12-14,21H,4,9-11,15-17H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide?
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide has a molecular weight of 445.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18818102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).