2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide

C12H15N3O2S — CID 61359830

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H15N3O2S/c1-3-15(2)11(16)7-18-12-14-9-6-8(13)4-5-10(9)17-12/h4-6H,3,7,13H2,1-2H3
InChIKeyQMNUMTWQGNUCBL-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.98
Rot. Bonds4

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide (PubChem CID 61359830) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
PubChem CID61359830
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CSc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H15N3O2S/c1-3-15(2)11(16)7-18-12-14-9-6-8(13)4-5-10(9)17-12/h4-6H,3,7,13H2,1-2H3
InChIKeyQMNUMTWQGNUCBL-UHFFFAOYSA-N
XLogP1.98
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
N-[(2-bromophenyl)methyl]-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
CID 55318304
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 95306094
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
CID 61359463
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359047
2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
CID 61368399

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide (CID 61359830) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CSc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide?
The InChIKey is QMNUMTWQGNUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-15(2)11(16)7-18-12-14-9-6-8(13)4-5-10(9)17-12/h4-6H,3,7,13H2,1-2H3.
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide has a molecular weight of 265.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 61359830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).