N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide

C20H26N2O3S2 — CID 7584198

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-3-21(4-2)17-9-7-16(8-10-17)14-22(18-11-13-27(24,25)15-18)20(23)19-6-5-12-26-19/h5-10,12,18H,3-4,11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyGRKZUKLCXASQRO-GOSISDBHSA-N
MW406.57 g/mol
LogP3.42
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide

N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide (PubChem CID 7584198) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
PubChem CID7584198
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-3-21(4-2)17-9-7-16(8-10-17)14-22(18-11-13-27(24,25)15-18)20(23)19-6-5-12-26-19/h5-10,12,18H,3-4,11,13-15H2,1-2H3/t18-/m1/s1
InChIKeyGRKZUKLCXASQRO-GOSISDBHSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.42
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)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 7379212
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011941
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 7222574
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 35340443
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40968901
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide (CID 7584198) is N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The InChIKey is GRKZUKLCXASQRO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-3-21(4-2)17-9-7-16(8-10-17)14-22(18-11-13-27(24,25)15-18)20(23)19-6-5-12-26-19/h5-10,12,18H,3-4,11,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide has a molecular weight of 406.57 g/mol, XLogP of 3.42, 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-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7584198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).