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

C25H29N3O4S — CID 42279896

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29N3O4S/c1-3-27(4-2)21-12-10-19(11-13-21)17-28(22-14-15-33(30,31)18-22)25(29)23-16-24(32-26-23)20-8-6-5-7-9-20/h5-13,16,22H,3-4,14-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyKUWCUWSHCYSFKO-QFIPXVFZSA-N
MW467.59 g/mol
LogP4.02
Rot. Bonds8

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

N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 42279896) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID42279896
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H29N3O4S/c1-3-27(4-2)21-12-10-19(11-13-21)17-28(22-14-15-33(30,31)18-22)25(29)23-16-24(32-26-23)20-8-6-5-7-9-20/h5-13,16,22H,3-4,14-15,17-18H2,1-2H3/t22-/m0/s1
InChIKeyKUWCUWSHCYSFKO-QFIPXVFZSA-N
XLogP4.02
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011941
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7584198
N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280111
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39447049
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280199
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17011920
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 42279896) is N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[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-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is KUWCUWSHCYSFKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-3-27(4-2)21-12-10-19(11-13-21)17-28(22-14-15-33(30,31)18-22)25(29)23-16-24(32-26-23)20-8-6-5-7-9-20/h5-13,16,22H,3-4,14-15,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42279896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).