[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone

C24H26FN3O2S — CID 46199463

IUPAC[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIInChI=1S/C24H26FN3O2S/c1-16-6-8-20(23-26-10-11-31-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-30-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
InChIKeyVPGHOFXGRCEVCY-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.36
Rot. Bonds5

About [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone

[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 46199463) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID46199463
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIInChI=1S/C24H26FN3O2S/c1-16-6-8-20(23-26-10-11-31-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-30-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3
InChIKeyVPGHOFXGRCEVCY-UHFFFAOYSA-N
XLogP5.36
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone (CID 46199463) is [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone is Cc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1.
What is the InChIKey of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is VPGHOFXGRCEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-16-6-8-20(23-26-10-11-31-23)21(12-16)24(29)28-14-18(5-3-4-17(28)2)15-30-22-9-7-19(25)13-27-22/h6-13,17-18H,3-5,14-15H2,1-2H3.
What are the key properties of [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
[6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 439.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46199463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).