N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C26H32N2O4S — CID 40968901

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H32N2O4S/c1-5-27(6-2)21-10-8-20(9-11-21)16-28(22-13-14-33(30,31)17-22)26(29)25-19(4)23-12-7-18(3)15-24(23)32-25/h7-12,15,22H,5-6,13-14,16-17H2,1-4H3/t22-/m0/s1
InChIKeyLGQZSTMYMDUFGD-QFIPXVFZSA-N
MW468.62 g/mol
LogP4.73
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 40968901) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID40968901
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H32N2O4S/c1-5-27(6-2)21-10-8-20(9-11-21)16-28(22-13-14-33(30,31)17-22)26(29)25-19(4)23-12-7-18(3)15-24(23)32-25/h7-12,15,22H,5-6,13-14,16-17H2,1-4H3/t22-/m0/s1
InChIKeyLGQZSTMYMDUFGD-QFIPXVFZSA-N
XLogP4.73
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.73
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-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
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-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
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-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 40968901) is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is LGQZSTMYMDUFGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-5-27(6-2)21-10-8-20(9-11-21)16-28(22-13-14-33(30,31)17-22)26(29)25-19(4)23-12-7-18(3)15-24(23)32-25/h7-12,15,22H,5-6,13-14,16-17H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.73, 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]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40968901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).