6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one

C27H33FN2O2S — CID 71450924

IUPAC6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCCCCCc1cc2c(s1)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C27H33FN2O2S/c1-2-3-4-5-21-17-23-24(31)14-18(15-26(23)33-21)8-11-30-12-9-19(10-13-30)27-22-7-6-20(28)16-25(22)32-29-27/h6-7,16-19H,2-5,8-15H2,1H3
InChIKeyAPHGRTIYTKRARV-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.78
Rot. Bonds8

About 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one

6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 71450924) has the molecular formula C27H33FN2O2S and a molecular weight of 468.64 g/mol. Its IUPAC name is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID71450924
Molecular FormulaC27H33FN2O2S
Molecular Weight468.64 g/mol
Exact Mass468.22
IUPAC Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESCCCCCc1cc2c(s1)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIInChI=1S/C27H33FN2O2S/c1-2-3-4-5-21-17-23-24(31)14-18(15-26(23)33-21)8-11-30-12-9-19(10-13-30)27-22-7-6-20(28)16-25(22)32-29-27/h6-7,16-19H,2-5,8-15H2,1H3
InChIKeyAPHGRTIYTKRARV-UHFFFAOYSA-N
XLogP6.78
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one (CID 71450924) is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one is CCCCCc1cc2c(s1)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O.
What is the InChIKey of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is APHGRTIYTKRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2S/c1-2-3-4-5-21-17-23-24(31)14-18(15-26(23)33-21)8-11-30-12-9-19(10-13-30)27-22-7-6-20(28)16-25(22)32-29-27/h6-7,16-19H,2-5,8-15H2,1H3.
What are the key properties of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one?
6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 468.64 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 71450924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).