[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone

C26H29FN2O2S — CID 46199307

IUPAC[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1
InChIInChI=1S/C26H29FN2O2S/c1-17-7-9-22(25-28-11-12-32-25)23(13-17)26(30)29-15-20(6-4-5-19(29)3)16-31-21-8-10-24(27)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
InChIKeyIPHDQZVJUOZXGI-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.28
Rot. Bonds5

About [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone

[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 46199307) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID46199307
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1
InChIInChI=1S/C26H29FN2O2S/c1-17-7-9-22(25-28-11-12-32-25)23(13-17)26(30)29-15-20(6-4-5-19(29)3)16-31-21-8-10-24(27)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3
InChIKeyIPHDQZVJUOZXGI-UHFFFAOYSA-N
XLogP6.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone (CID 46199307) is [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone is Cc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1.
What is the InChIKey of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is IPHDQZVJUOZXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-17-7-9-22(25-28-11-12-32-25)23(13-17)26(30)29-15-20(6-4-5-19(29)3)16-31-21-8-10-24(27)18(2)14-21/h7-14,19-20H,4-6,15-16H2,1-3H3.
What are the key properties of [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone?
[6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 452.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluoro-3-methylphenoxy)methyl]-2-methylazepan-1-yl]-[5-methyl-2-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46199307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).