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

C27H32N2O4S — CID 17011074

IUPACN-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CCS(=O)(=O)C3)no2)cc1C
InChIInChI=1S/C27H32N2O4S/c1-18-6-9-21(14-19(18)2)25-15-24(28-33-25)26(30)29(23-12-13-34(31,32)17-23)16-20-7-10-22(11-8-20)27(3,4)5/h6-11,14-15,23H,12-13,16-17H2,1-5H3
InChIKeyBYYDNYXLYHCENU-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.09
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 17011074) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
PubChem CID17011074
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CCS(=O)(=O)C3)no2)cc1C
InChIInChI=1S/C27H32N2O4S/c1-18-6-9-21(14-19(18)2)25-15-24(28-33-25)26(30)29(23-12-13-34(31,32)17-23)16-20-7-10-22(11-8-20)27(3,4)5/h6-11,14-15,23H,12-13,16-17H2,1-5H3
InChIKeyBYYDNYXLYHCENU-UHFFFAOYSA-N
XLogP5.09
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17011920
N-[[4-(diethylamino)phenyl]methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011941
N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 35340443
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
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]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280183
N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-N-[(4-propoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 92735937
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-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
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]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40871155
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (CID 17011074) is N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CCS(=O)(=O)C3)no2)cc1C.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is BYYDNYXLYHCENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-18-6-9-21(14-19(18)2)25-15-24(28-33-25)26(30)29(23-12-13-34(31,32)17-23)16-20-7-10-22(11-8-20)27(3,4)5/h6-11,14-15,23H,12-13,16-17H2,1-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17011074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).