1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine

C28H29NO3S — CID 139728772

IUPAC1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
SMILESCOc1ccc(Oc2ccc(OCCN3CCCCC3)cc2)cc1-c1cc2ccccc2s1
InChIInChI=1S/C28H29NO3S/c1-30-26-14-13-24(20-25(26)28-19-21-7-3-4-8-27(21)33-28)32-23-11-9-22(10-12-23)31-18-17-29-15-5-2-6-16-29/h3-4,7-14,19-20H,2,5-6,15-18H2,1H3
InChIKeyVFWATKUUPMQTPS-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.23
Rot. Bonds8

About 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine

1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine (PubChem CID 139728772) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
PubChem CID139728772
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
SMILESCOc1ccc(Oc2ccc(OCCN3CCCCC3)cc2)cc1-c1cc2ccccc2s1
InChIInChI=1S/C28H29NO3S/c1-30-26-14-13-24(20-25(26)28-19-21-7-3-4-8-27(21)33-28)32-23-11-9-22(10-12-23)31-18-17-29-15-5-2-6-16-29/h3-4,7-14,19-20H,2,5-6,15-18H2,1H3
InChIKeyVFWATKUUPMQTPS-UHFFFAOYSA-N
XLogP7.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 139728773
1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 142680056
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-[4-[2-(4-methoxyphenyl)-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine
CID 70102098
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
CID 91212425
ethyl 4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoate
CID 91317694
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904
tri(propan-2-yl)-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl]oxy]silane
CID 57258756
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine (CID 139728772) is 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine is COc1ccc(Oc2ccc(OCCN3CCCCC3)cc2)cc1-c1cc2ccccc2s1.
What is the InChIKey of 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine?
The InChIKey is VFWATKUUPMQTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-30-26-14-13-24(20-25(26)28-19-21-7-3-4-8-27(21)33-28)32-23-11-9-22(10-12-23)31-18-17-29-15-5-2-6-16-29/h3-4,7-14,19-20H,2,5-6,15-18H2,1H3.
What are the key properties of 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine?
1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine has a molecular weight of 459.61 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine is sourced from PubChem (CID 139728772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).