N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

C25H29FN2O4S — CID 35525317

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29FN2O4S/c1-4-27(5-2)20-9-6-18(7-10-20)15-28(21-12-13-33(30,31)16-21)25(29)24-17(3)22-14-19(26)8-11-23(22)32-24/h6-11,14,21H,4-5,12-13,15-16H2,1-3H3/t21-/m0/s1
InChIKeyOPLYKWPVXVGFKO-NRFANRHFSA-N
MW472.58 g/mol
LogP4.56
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 35525317) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID35525317
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29FN2O4S/c1-4-27(5-2)20-9-6-18(7-10-20)15-28(21-12-13-33(30,31)16-21)25(29)24-17(3)22-14-19(26)8-11-23(22)32-24/h6-11,14,21H,4-5,12-13,15-16H2,1-3H3/t21-/m0/s1
InChIKeyOPLYKWPVXVGFKO-NRFANRHFSA-N
XLogP4.56
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.56
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-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40968901
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 35525317) is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is OPLYKWPVXVGFKO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-4-27(5-2)20-9-6-18(7-10-20)15-28(21-12-13-33(30,31)16-21)25(29)24-17(3)22-14-19(26)8-11-23(22)32-24/h6-11,14,21H,4-5,12-13,15-16H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 472.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).