1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol

C26H25BrN2O3S — CID 11168454

IUPAC1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H25BrN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2
InChIKeyAREHXWXMLHRGGI-UHFFFAOYSA-N
MW525.47 g/mol
LogP6.21
Rot. Bonds7

About 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol (PubChem CID 11168454) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol
PubChem CID11168454
Molecular FormulaC26H25BrN2O3S
Molecular Weight525.47 g/mol
Exact Mass524.08
IUPAC Name1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C26H25BrN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2
InChIKeyAREHXWXMLHRGGI-UHFFFAOYSA-N
XLogP6.21
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol with MolForge

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Related Compounds

1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 11353347
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541
1-[2-(4-hydroxyphenoxy)ethyl]-4-phenylpiperidin-4-ol
CID 23294468
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
CID 142756419
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 24901586
acetylene;8-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-[(Z)-but-1-enyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;ethane
CID 142996906
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
2-[4-[2-(5-phenyltetrazol-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67302881
(3S)-1-[2-(4-methoxyphenoxy)ethyl]-3-phenylpyrrolidin-3-ol
CID 124843631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol?
The IUPAC name of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol (CID 11168454) is 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol is OC1(c2ccc(Br)cc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol?
The InChIKey is AREHXWXMLHRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c27-20-7-5-19(6-8-20)26(30)13-15-29(16-14-26)17-18-31-21-9-11-22(12-10-21)32-25-28-23-3-1-2-4-24(23)33-25/h1-12,30H,13-18H2.
What are the key properties of 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol?
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol has a molecular weight of 525.47 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol is sourced from PubChem (CID 11168454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).