4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride

C32H37ClN2O4S — CID 131738497

IUPAC4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
SMILESCC(C)CNC(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C32H36N2O4S.ClH/c1-22(2)21-33-32(36)24-8-6-23(7-9-24)31-30(28-15-10-25(35)20-29(28)39-31)38-27-13-11-26(12-14-27)37-19-18-34-16-4-3-5-17-34;/h6-15,20,22,35H,3-5,16-19,21H2,1-2H3,(H,33,36);1H
InChIKeyIVVPNXTVJACFKV-UHFFFAOYSA-N
MW581.18 g/mol
LogP7.74
Rot. Bonds10

About 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride

4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride (PubChem CID 131738497) has the molecular formula C32H37ClN2O4S and a molecular weight of 581.18 g/mol. Its IUPAC name is 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
PubChem CID131738497
Molecular FormulaC32H37ClN2O4S
Molecular Weight581.18 g/mol
Exact Mass580.22
IUPAC Name4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
SMILESCC(C)CNC(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C32H36N2O4S.ClH/c1-22(2)21-33-32(36)24-8-6-23(7-9-24)31-30(28-15-10-25(35)20-29(28)39-31)38-27-13-11-26(12-14-27)37-19-18-34-16-4-3-5-17-34;/h6-15,20,22,35H,3-5,16-19,21H2,1-2H3,(H,33,36);1H
InChIKeyIVVPNXTVJACFKV-UHFFFAOYSA-N
XLogP7.74
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.18
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride with MolForge

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Related Compounds

4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731

Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride (CID 131738497) is 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride is CC(C)CNC(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl.
What is the InChIKey of 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride?
The InChIKey is IVVPNXTVJACFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S.ClH/c1-22(2)21-33-32(36)24-8-6-23(7-9-24)31-30(28-15-10-25(35)20-29(28)39-31)38-27-13-11-26(12-14-27)37-19-18-34-16-4-3-5-17-34;/h6-15,20,22,35H,3-5,16-19,21H2,1-2H3,(H,33,36);1H.
What are the key properties of 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride?
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride has a molecular weight of 581.18 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 131738497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).