N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

C18H22N2O4S — CID 662362

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H22N2O4S/c1-19(2)15-7-5-14(6-8-15)12-20(16-9-11-25(22,23)13-16)18(21)17-4-3-10-24-17/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyWMALBCXDWQLYNG-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.18
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (PubChem CID 662362) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
PubChem CID662362
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H22N2O4S/c1-19(2)15-7-5-14(6-8-15)12-20(16-9-11-25(22,23)13-16)18(21)17-4-3-10-24-17/h3-8,10,16H,9,11-13H2,1-2H3
InChIKeyWMALBCXDWQLYNG-UHFFFAOYSA-N
XLogP2.18
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (CID 662362) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is CN(C)c1ccc(CN(C(=O)c2ccco2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The InChIKey is WMALBCXDWQLYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19(2)15-7-5-14(6-8-15)12-20(16-9-11-25(22,23)13-16)18(21)17-4-3-10-24-17/h3-8,10,16H,9,11-13H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 2.18, 5 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)furan-2-carboxamide is sourced from PubChem (CID 662362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).