4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol

C18H24N2O3S — CID 66509683

IUPAC4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCOc1ccc(OCc2sc(C3(O)CCCNCC3)nc2C)cc1
InChIInChI=1S/C18H24N2O3S/c1-13-16(12-23-15-6-4-14(22-2)5-7-15)24-17(20-13)18(21)8-3-10-19-11-9-18/h4-7,19,21H,3,8-12H2,1-2H3
InChIKeyWEMCWZSHFOESDJ-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.00
Rot. Bonds5

About 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol

4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 66509683) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID66509683
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol
SMILESCOc1ccc(OCc2sc(C3(O)CCCNCC3)nc2C)cc1
InChIInChI=1S/C18H24N2O3S/c1-13-16(12-23-15-6-4-14(22-2)5-7-15)24-17(20-13)18(21)8-3-10-19-11-9-18/h4-7,19,21H,3,8-12H2,1-2H3
InChIKeyWEMCWZSHFOESDJ-UHFFFAOYSA-N
XLogP3.00
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol (CID 66509683) is 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is COc1ccc(OCc2sc(C3(O)CCCNCC3)nc2C)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is WEMCWZSHFOESDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-16(12-23-15-6-4-14(22-2)5-7-15)24-17(20-13)18(21)8-3-10-19-11-9-18/h4-7,19,21H,3,8-12H2,1-2H3.
What are the key properties of 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol?
4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 348.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 66509683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).