[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone

C26H25FN2O2S2 — CID 19372842

IUPAC[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(SCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C26H25FN2O2S2/c27-20-7-8-21-22(17-20)31-28-25(21)18-11-14-29(15-12-18)13-4-16-32-24-10-9-23(33-24)26(30)19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2
InChIKeyXLNCCJSQMXARQA-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.62
Rot. Bonds8

About [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone

[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone (PubChem CID 19372842) has the molecular formula C26H25FN2O2S2 and a molecular weight of 480.63 g/mol. Its IUPAC name is [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone
PubChem CID19372842
Molecular FormulaC26H25FN2O2S2
Molecular Weight480.63 g/mol
Exact Mass480.13
IUPAC Name[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(SCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C26H25FN2O2S2/c27-20-7-8-21-22(17-20)31-28-25(21)18-11-14-29(15-12-18)13-4-16-32-24-10-9-23(33-24)26(30)19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2
InChIKeyXLNCCJSQMXARQA-UHFFFAOYSA-N
XLogP6.62
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone?
The IUPAC name of [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone (CID 19372842) is [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc(SCCCN2CCC(c3noc4cc(F)ccc34)CC2)s1.
What is the InChIKey of [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone?
The InChIKey is XLNCCJSQMXARQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S2/c27-20-7-8-21-22(17-20)31-28-25(21)18-11-14-29(15-12-18)13-4-16-32-24-10-9-23(33-24)26(30)19-5-2-1-3-6-19/h1-3,5-10,17-18H,4,11-16H2.
What are the key properties of [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone?
[5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone has a molecular weight of 480.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 19372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).