2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide

C13H17N3O4S — CID 61486762

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O4S/c1-19-6-2-5-15-12(17)8-21(18)13-16-10-7-9(14)3-4-11(10)20-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyPCBSRWDVKZOBDC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.67
Rot. Bonds7

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide (PubChem CID 61486762) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
PubChem CID61486762
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CS(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O4S/c1-19-6-2-5-15-12(17)8-21(18)13-16-10-7-9(14)3-4-11(10)20-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17)
InChIKeyPCBSRWDVKZOBDC-UHFFFAOYSA-N
XLogP0.67
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486090
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
CID 61367514
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzoxazol-6-amine
CID 103411789
2-(2-amino-4-bromophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81184227
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-methylpropanamide
CID 61367897
2-(4-fluorophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 63792276
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-carbamoylpropanamide
CID 61367516
2-(2-amino-6-chlorophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81185351
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
CID 79885020

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide (CID 61486762) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CS(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is PCBSRWDVKZOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-19-6-2-5-15-12(17)8-21(18)13-16-10-7-9(14)3-4-11(10)20-13/h3-4,7H,2,5-6,8,14H2,1H3,(H,15,17).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 311.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 61486762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).