2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C20H18F3N3O3S — CID 2335620

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-16(26-7-9-28-10-8-26)15(11-13)24-18(27)12-30-19-25-14-3-1-2-4-17(14)29-19/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyDUHKTACXDINFCC-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.41
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2335620) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2335620
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-16(26-7-9-28-10-8-26)15(11-13)24-18(27)12-30-19-25-14-3-1-2-4-17(14)29-19/h1-6,11H,7-10,12H2,(H,24,27)
InChIKeyDUHKTACXDINFCC-UHFFFAOYSA-N
XLogP4.41
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 2335620) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DUHKTACXDINFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-16(26-7-9-28-10-8-26)15(11-13)24-18(27)12-30-19-25-14-3-1-2-4-17(14)29-19/h1-6,11H,7-10,12H2,(H,24,27).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 437.44 g/mol, XLogP of 4.41, 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-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).