3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

C20H20ClN3O3S — CID 9076180

IUPAC3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-3-24(4-2)19(26)13-6-5-7-15(10-13)22-18(25)12-28-20-23-16-9-8-14(21)11-17(16)27-20/h5-11H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyODXDLNWGLZVUTC-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.69
Rot. Bonds7

About 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 9076180) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID9076180
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-3-24(4-2)19(26)13-6-5-7-15(10-13)22-18(25)12-28-20-23-16-9-8-14(21)11-17(16)27-20/h5-11H,3-4,12H2,1-2H3,(H,22,25)
InChIKeyODXDLNWGLZVUTC-UHFFFAOYSA-N
XLogP4.69
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7963604
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-chlorophenyl)acetamide
CID 7963523
N,N-diethyl-3-[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]benzamide
CID 35065040
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7963615
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 39965220
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 55312472
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
3-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 34380316
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (CID 9076180) is 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=O)CSc2nc3ccc(Cl)cc3o2)c1.
What is the InChIKey of 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is ODXDLNWGLZVUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-3-24(4-2)19(26)13-6-5-7-15(10-13)22-18(25)12-28-20-23-16-9-8-14(21)11-17(16)27-20/h5-11H,3-4,12H2,1-2H3,(H,22,25).
What are the key properties of 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 417.92 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 9076180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).