2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide

C24H27N3O4S — CID 55902043

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
SMILESCCC(NC(=O)CSc1nc2ccccc2o1)c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C24H27N3O4S/c1-2-18(25-22(28)16-32-24-26-19-10-4-6-12-21(19)31-24)17-9-3-5-11-20(17)30-15-23(29)27-13-7-8-14-27/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H,25,28)
InChIKeyCLYQEHNWMLPGEY-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.19
Rot. Bonds9

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide (PubChem CID 55902043) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
PubChem CID55902043
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide
SMILESCCC(NC(=O)CSc1nc2ccccc2o1)c1ccccc1OCC(=O)N1CCCC1
InChIInChI=1S/C24H27N3O4S/c1-2-18(25-22(28)16-32-24-26-19-10-4-6-12-21(19)31-24)17-9-3-5-11-20(17)30-15-23(29)27-13-7-8-14-27/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H,25,28)
InChIKeyCLYQEHNWMLPGEY-UHFFFAOYSA-N
XLogP4.19
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide with MolForge

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Related Compounds

3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
5-[4-[2-[N-(2-benzoxazolyl)-N-methylamino]ethoxy]benzyl]-2,4-thiazolidinedione
CID 9822139
(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252
(2S)-N-[1-(1,3-benzoxazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646601
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
4-[2-[(2R)-2-[(E,3S)-4-[3-(1,3-benzoxazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57894092
2(1H)-Pyridinone, 5-ethyl-3-(((7-ethyl-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454405
Cbz-Val-Pro-Val-(2-benzoxazole)
CID 10053241
Ac-Ala-Pro-Val-(2-benzoxazole)
CID 44454029
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
CID 2122382

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide (CID 55902043) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide is CCC(NC(=O)CSc1nc2ccccc2o1)c1ccccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide?
The InChIKey is CLYQEHNWMLPGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-18(25-22(28)16-32-24-26-19-10-4-6-12-21(19)31-24)17-9-3-5-11-20(17)30-15-23(29)27-13-7-8-14-27/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H,25,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]acetamide is sourced from PubChem (CID 55902043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).