N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide

C23H25FN2O4S — CID 18860692

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
SMILESCN(C)c1ccc(CN(C(=O)Cc2coc3ccc(F)cc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25FN2O4S/c1-25(2)19-6-3-16(4-7-19)13-26(20-9-10-31(28,29)15-20)23(27)11-17-14-30-22-8-5-18(24)12-21(17)22/h3-8,12,14,20H,9-11,13,15H2,1-2H3
InChIKeyWEMYMRZQKOIZDG-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.40
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide (PubChem CID 18860692) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
PubChem CID18860692
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
SMILESCN(C)c1ccc(CN(C(=O)Cc2coc3ccc(F)cc23)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25FN2O4S/c1-25(2)19-6-3-16(4-7-19)13-26(20-9-10-31(28,29)15-20)23(27)11-17-14-30-22-8-5-18(24)12-21(17)22/h3-8,12,14,20H,9-11,13,15H2,1-2H3
InChIKeyWEMYMRZQKOIZDG-UHFFFAOYSA-N
XLogP3.40
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 41057617
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 40850857
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 40870827
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861557
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 40775812
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 3791559
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide (CID 18860692) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide is CN(C)c1ccc(CN(C(=O)Cc2coc3ccc(F)cc23)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide?
The InChIKey is WEMYMRZQKOIZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-25(2)19-6-3-16(4-7-19)13-26(20-9-10-31(28,29)15-20)23(27)11-17-14-30-22-8-5-18(24)12-21(17)22/h3-8,12,14,20H,9-11,13,15H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide has a molecular weight of 444.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 18860692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).