2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C19H18ClN3O3S — CID 1300948

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O3S/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-27-19-22-15-3-1-2-4-17(15)26-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyWVTICDGJFPMVGB-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.05
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 1300948) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID1300948
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O3S/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-27-19-22-15-3-1-2-4-17(15)26-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyWVTICDGJFPMVGB-UHFFFAOYSA-N
XLogP4.05
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 1300948) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is WVTICDGJFPMVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-27-19-22-15-3-1-2-4-17(15)26-19/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 403.89 g/mol, XLogP of 4.05, 5 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-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1300948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).