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

C19H27ClN2O3S — CID 71298622

IUPAC4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
SMILESCOc1ccc(OCCc2sc(C3(O)CCCNCC3)nc2C)cc1.Cl
InChIInChI=1S/C19H26N2O3S.ClH/c1-14-17(8-13-24-16-6-4-15(23-2)5-7-16)25-18(21-14)19(22)9-3-11-20-12-10-19;/h4-7,20,22H,3,8-13H2,1-2H3;1H
InChIKeyZSVKZRKUBPNJCP-UHFFFAOYSA-N
MW398.96 g/mol
LogP3.46
Rot. Bonds6

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

4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride (PubChem CID 71298622) has the molecular formula C19H27ClN2O3S and a molecular weight of 398.96 g/mol. Its IUPAC name is 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
PubChem CID71298622
Molecular FormulaC19H27ClN2O3S
Molecular Weight398.96 g/mol
Exact Mass398.14
IUPAC Name4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride
SMILESCOc1ccc(OCCc2sc(C3(O)CCCNCC3)nc2C)cc1.Cl
InChIInChI=1S/C19H26N2O3S.ClH/c1-14-17(8-13-24-16-6-4-15(23-2)5-7-16)25-18(21-14)19(22)9-3-11-20-12-10-19;/h4-7,20,22H,3,8-13H2,1-2H3;1H
InChIKeyZSVKZRKUBPNJCP-UHFFFAOYSA-N
XLogP3.46
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
The IUPAC name of 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride (CID 71298622) is 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride.
What is the SMILES notation for 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
The canonical SMILES for 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride is COc1ccc(OCCc2sc(C3(O)CCCNCC3)nc2C)cc1.Cl.
What is the InChIKey of 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
The InChIKey is ZSVKZRKUBPNJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S.ClH/c1-14-17(8-13-24-16-6-4-15(23-2)5-7-16)25-18(21-14)19(22)9-3-11-20-12-10-19;/h4-7,20,22H,3,8-13H2,1-2H3;1H.
What are the key properties of 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride?
4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride has a molecular weight of 398.96 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]azepan-4-ol;hydrochloride is sourced from PubChem (CID 71298622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).