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

C23H26N2O4S2 — CID 35340443

IUPACN-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2cc(-c3cccs3)on2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-23(2,3)17-8-6-16(7-9-17)14-25(18-10-12-31(27,28)15-18)22(26)19-13-20(29-24-19)21-5-4-11-30-21/h4-9,11,13,18H,10,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyLMWOVAALRPFBLG-GOSISDBHSA-N
MW458.61 g/mol
LogP4.53
Rot. Bonds5

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

N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 35340443) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID35340443
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2cc(-c3cccs3)on2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N2O4S2/c1-23(2,3)17-8-6-16(7-9-17)14-25(18-10-12-31(27,28)15-18)22(26)19-13-20(29-24-19)21-5-4-11-30-21/h4-9,11,13,18H,10,12,14-15H2,1-3H3/t18-/m1/s1
InChIKeyLMWOVAALRPFBLG-GOSISDBHSA-N
XLogP4.53
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
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]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050
N-[(3-bromophenyl)methyl]-N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 55583076
N-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280111

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 35340443) is N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3cccs3)on2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is LMWOVAALRPFBLG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-23(2,3)17-8-6-16(7-9-17)14-25(18-10-12-31(27,28)15-18)22(26)19-13-20(29-24-19)21-5-4-11-30-21/h4-9,11,13,18H,10,12,14-15H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).