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

C27H33N3O4S — CID 17011941

IUPACN-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-29(6-2)23-11-8-21(9-12-23)17-30(24-13-14-35(32,33)18-24)27(31)25-16-26(34-28-25)22-10-7-19(3)20(4)15-22/h7-12,15-16,24H,5-6,13-14,17-18H2,1-4H3
InChIKeyJCWQEXPWRZCDOY-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.63
Rot. Bonds8

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

N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 17011941) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
PubChem CID17011941
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-29(6-2)23-11-8-21(9-12-23)17-30(24-13-14-35(32,33)18-24)27(31)25-16-26(34-28-25)22-10-7-19(3)20(4)15-22/h7-12,15-16,24H,5-6,13-14,17-18H2,1-4H3
InChIKeyJCWQEXPWRZCDOY-UHFFFAOYSA-N
XLogP4.63
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.63
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-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17011920
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 92735937
N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280111
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7584198
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 41008428
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-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (CID 17011941) is N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is CCN(CC)c1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is JCWQEXPWRZCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-29(6-2)23-11-8-21(9-12-23)17-30(24-13-14-35(32,33)18-24)27(31)25-16-26(34-28-25)22-10-7-19(3)20(4)15-22/h7-12,15-16,24H,5-6,13-14,17-18H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 4.63, 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]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17011941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).