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

C17H21N3O4S — CID 46449719

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S/c1-11-16(13(3)24-18-11)9-25-10-17(21)19(4)12(2)14-6-5-7-15(8-14)20(22)23/h5-8,12H,9-10H2,1-4H3
InChIKeyZVOWLVGXJNQVBW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.65
Rot. Bonds7

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

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide (PubChem CID 46449719) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
PubChem CID46449719
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4S/c1-11-16(13(3)24-18-11)9-25-10-17(21)19(4)12(2)14-6-5-7-15(8-14)20(22)23/h5-8,12H,9-10H2,1-4H3
InChIKeyZVOWLVGXJNQVBW-UHFFFAOYSA-N
XLogP3.65
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
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-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 94643599
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 43059209
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46566229
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide (CID 46449719) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide is Cc1noc(C)c1CSCC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
The InChIKey is ZVOWLVGXJNQVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11-16(13(3)24-18-11)9-25-10-17(21)19(4)12(2)14-6-5-7-15(8-14)20(22)23/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 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-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 46449719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).