N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

C16H18N2O4S — CID 94824957

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C16H18N2O4S/c1-12-9-15(22-17-12)16(19)18(10-13-5-3-2-4-6-13)14-7-8-23(20,21)11-14/h2-6,9,14H,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyIUCSBTHISWDFRT-AWEZNQCLSA-N
MW334.40 g/mol
LogP1.81
Rot. Bonds4

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 94824957) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID94824957
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)on1
InChIInChI=1S/C16H18N2O4S/c1-12-9-15(22-17-12)16(19)18(10-13-5-3-2-4-6-13)14-7-8-23(20,21)11-14/h2-6,9,14H,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyIUCSBTHISWDFRT-AWEZNQCLSA-N
XLogP1.81
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279896
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 78811217

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 94824957) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)on1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is IUCSBTHISWDFRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-9-15(22-17-12)16(19)18(10-13-5-3-2-4-6-13)14-7-8-23(20,21)11-14/h2-6,9,14H,7-8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 94824957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).