2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide

C20H27N3O4S — CID 653076

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide
SMILESCOCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H27N3O4S/c1-26-12-11-23(13-18(24)21-15-7-3-2-4-8-15)19(25)14-28-20-22-16-9-5-6-10-17(16)27-20/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,24)
InChIKeyQYKHEEYKJOPECJ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.84
Rot. Bonds9

About 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide

2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide (PubChem CID 653076) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide
PubChem CID653076
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide
SMILESCOCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H27N3O4S/c1-26-12-11-23(13-18(24)21-15-7-3-2-4-8-15)19(25)14-28-20-22-16-9-5-6-10-17(16)27-20/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,24)
InChIKeyQYKHEEYKJOPECJ-UHFFFAOYSA-N
XLogP2.84
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide (CID 653076) is 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide is COCCN(CC(=O)NC1CCCCC1)C(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide?
The InChIKey is QYKHEEYKJOPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-26-12-11-23(13-18(24)21-15-7-3-2-4-8-15)19(25)14-28-20-22-16-9-5-6-10-17(16)27-20/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,24).
What are the key properties of 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide?
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-(2-methoxyethyl)amino]-N-cyclohexylacetamide has a molecular weight of 405.52 g/mol, XLogP of 2.84, 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]-(2-methoxyethyl)amino]-N-cyclohexylacetamide is sourced from PubChem (CID 653076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).