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

C23H23FN2O5S — CID 17014447

IUPACN-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)C3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C23H23FN2O5S/c1-2-30-20-8-6-17(7-9-20)22-13-21(25-31-22)23(27)26(19-10-11-32(28,29)15-19)14-16-4-3-5-18(24)12-16/h3-9,12-13,19H,2,10-11,14-15H2,1H3
InChIKeyNBSAUSPTBPBYRU-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.71
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 17014447) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID17014447
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)C3CCS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C23H23FN2O5S/c1-2-30-20-8-6-17(7-9-20)22-13-21(25-31-22)23(27)26(19-10-11-32(28,29)15-19)14-16-4-3-5-18(24)12-16/h3-9,12-13,19H,2,10-11,14-15H2,1H3
InChIKeyNBSAUSPTBPBYRU-UHFFFAOYSA-N
XLogP3.71
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 35180514
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17013291
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
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]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
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]-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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (CID 17014447) is N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)C3CCS(=O)(=O)C3)no2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NBSAUSPTBPBYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-2-30-20-8-6-17(7-9-20)22-13-21(25-31-22)23(27)26(19-10-11-32(28,29)15-19)14-16-4-3-5-18(24)12-16/h3-9,12-13,19H,2,10-11,14-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.71, 7 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)-5-(4-ethoxyphenyl)-N-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17014447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).