1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone

C24H27FN2O3S — CID 10321140

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O3S/c1-16(28)18-4-7-23(22(14-18)29-2)31-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-21(20)30-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyLMFSAUMXPCITAG-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.54
Rot. Bonds8

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone (PubChem CID 10321140) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone
PubChem CID10321140
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN2O3S/c1-16(28)18-4-7-23(22(14-18)29-2)31-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-21(20)30-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyLMFSAUMXPCITAG-UHFFFAOYSA-N
XLogP5.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.54
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 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone (CID 10321140) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?
The InChIKey is LMFSAUMXPCITAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-16(28)18-4-7-23(22(14-18)29-2)31-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-21(20)30-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone has a molecular weight of 442.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10321140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).