2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide

C21H22FN3O2S — CID 102557463

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)CSc2nc3ccccc3o2)C1
InChIInChI=1S/C21H22FN3O2S/c1-14-11-15(22)8-9-18(14)25-10-4-5-16(12-25)23-20(26)13-28-21-24-17-6-2-3-7-19(17)27-21/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,26)
InChIKeyMBVSCGUJLWJWPL-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.15
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide (PubChem CID 102557463) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
PubChem CID102557463
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)CSc2nc3ccccc3o2)C1
InChIInChI=1S/C21H22FN3O2S/c1-14-11-15(22)8-9-18(14)25-10-4-5-16(12-25)23-20(26)13-28-21-24-17-6-2-3-7-19(17)27-21/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,26)
InChIKeyMBVSCGUJLWJWPL-UHFFFAOYSA-N
XLogP4.15
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide (CID 102557463) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide is Cc1cc(F)ccc1N1CCCC(NC(=O)CSc2nc3ccccc3o2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide?
The InChIKey is MBVSCGUJLWJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14-11-15(22)8-9-18(14)25-10-4-5-16(12-25)23-20(26)13-28-21-24-17-6-2-3-7-19(17)27-21/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 102557463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).