2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide

C16H19N3O4S — CID 30839877

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-4-12-5-6-13(7-15(12)19(21)22)17-16(20)9-24-8-14-10(2)18-23-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyIUSBECUMWWPSAM-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.63
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide (PubChem CID 30839877) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
PubChem CID30839877
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-4-12-5-6-13(7-15(12)19(21)22)17-16(20)9-24-8-14-10(2)18-23-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyIUSBECUMWWPSAM-UHFFFAOYSA-N
XLogP3.63
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 37034593
N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
N-(3,5-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7959804
[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362599
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 55865738
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 39030386
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
N-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]oxolane-2-carboxamide
CID 43062564

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide (CID 30839877) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide is CCc1ccc(NC(=O)CSCc2c(C)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide?
The InChIKey is IUSBECUMWWPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-12-5-6-13(7-15(12)19(21)22)17-16(20)9-24-8-14-10(2)18-23-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide has a molecular weight of 349.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 30839877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).