N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

C23H24N2O5S — CID 17013291

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H24N2O5S/c1-16-6-8-18(9-7-16)22-13-21(24-30-22)23(26)25(19-10-11-31(27,28)15-19)14-17-4-3-5-20(12-17)29-2/h3-9,12-13,19H,10-11,14-15H2,1-2H3
InChIKeyAFDHSPCHXFWJLJ-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.49
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 17013291) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID17013291
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H24N2O5S/c1-16-6-8-18(9-7-16)22-13-21(24-30-22)23(26)25(19-10-11-31(27,28)15-19)14-17-4-3-5-20(12-17)29-2/h3-9,12-13,19H,10-11,14-15H2,1-2H3
InChIKeyAFDHSPCHXFWJLJ-UHFFFAOYSA-N
XLogP3.49
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011050
N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 17014447
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]-N-[(4-methoxyphenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 41008428
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280199
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29133222

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide (CID 17013291) is N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is AFDHSPCHXFWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16-6-8-18(9-7-16)22-13-21(24-30-22)23(26)25(19-10-11-31(27,28)15-19)14-17-4-3-5-20(12-17)29-2/h3-9,12-13,19H,10-11,14-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17013291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).