N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C19H19N3O4S — CID 42895417

IUPACN-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-13-4-6-14(7-5-13)12(2)20-18(23)11-27-19-21-16-10-15(22(24)25)8-9-17(16)26-19/h4-10,12H,3,11H2,1-2H3,(H,20,23)
InChIKeyJKKSMJBICIKPSW-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.27
Rot. Bonds7

About N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 42895417) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID42895417
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-13-4-6-14(7-5-13)12(2)20-18(23)11-27-19-21-16-10-15(22(24)25)8-9-17(16)26-19/h4-10,12H,3,11H2,1-2H3,(H,20,23)
InChIKeyJKKSMJBICIKPSW-UHFFFAOYSA-N
XLogP4.27
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.27
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-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 42897905
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 129376943
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916364
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8663159
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 23738367
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752008
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46481133
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92683503

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 42895417) is N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCc1ccc(C(C)NC(=O)CSc2nc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is JKKSMJBICIKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-13-4-6-14(7-5-13)12(2)20-18(23)11-27-19-21-16-10-15(22(24)25)8-9-17(16)26-19/h4-10,12H,3,11H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 385.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).