2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide

C21H23N3O4S — CID 9006277

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c1-3-12-24(13-19(25)22-15-8-4-6-10-17(15)27-2)20(26)14-29-21-23-16-9-5-7-11-18(16)28-21/h4-11H,3,12-14H2,1-2H3,(H,22,25)
InChIKeyJCKOYBBVCBWFLJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.81
Rot. Bonds9

About 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide

2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide (PubChem CID 9006277) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
PubChem CID9006277
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C21H23N3O4S/c1-3-12-24(13-19(25)22-15-8-4-6-10-17(15)27-2)20(26)14-29-21-23-16-9-5-7-11-18(16)28-21/h4-11H,3,12-14H2,1-2H3,(H,22,25)
InChIKeyJCKOYBBVCBWFLJ-UHFFFAOYSA-N
XLogP3.81
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylacetamide
CID 119267704
N-(2-methoxyphenyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-propylamino]acetamide
CID 9200820
2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9199505
2-[[2-(2,4-dimethylphenyl)sulfanylacetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8786909
2-[(2-benzylsulfanylacetyl)-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8620896
N-[2-(2-methoxyanilino)-2-oxoethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)-N-propylacetamide
CID 25162663
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2379808
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
4-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylbutanamide
CID 119267716
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide (CID 9006277) is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide is CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide?
The InChIKey is JCKOYBBVCBWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-12-24(13-19(25)22-15-8-4-6-10-17(15)27-2)20(26)14-29-21-23-16-9-5-7-11-18(16)28-21/h4-11H,3,12-14H2,1-2H3,(H,22,25).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide?
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 9006277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).