3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride

C21H30ClN3O2S — CID 135240428

IUPAC3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
SMILESCN(C)CC1CN(CCc2ccsc2)CCC1(O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C21H29N3O2S.ClH/c1-23(2)13-19-14-24(9-6-16-7-11-27-15-16)10-8-21(19,26)18-5-3-4-17(12-18)20(22)25;/h3-5,7,11-12,15,19,26H,6,8-10,13-14H2,1-2H3,(H2,22,25);1H
InChIKeyFXDJYUVGQRWNKA-UHFFFAOYSA-N
MW424.01 g/mol
LogP2.58
Rot. Bonds7

About 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride

3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride (PubChem CID 135240428) has the molecular formula C21H30ClN3O2S and a molecular weight of 424.01 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
PubChem CID135240428
Molecular FormulaC21H30ClN3O2S
Molecular Weight424.01 g/mol
Exact Mass423.17
IUPAC Name3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
SMILESCN(C)CC1CN(CCc2ccsc2)CCC1(O)c1cccc(C(N)=O)c1.Cl
InChIInChI=1S/C21H29N3O2S.ClH/c1-23(2)13-19-14-24(9-6-16-7-11-27-15-16)10-8-21(19,26)18-5-3-4-17(12-18)20(22)25;/h3-5,7,11-12,15,19,26H,6,8-10,13-14H2,1-2H3,(H2,22,25);1H
InChIKeyFXDJYUVGQRWNKA-UHFFFAOYSA-N
XLogP2.58
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride (CID 135240428) is 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride is CN(C)CC1CN(CCc2ccsc2)CCC1(O)c1cccc(C(N)=O)c1.Cl.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride?
The InChIKey is FXDJYUVGQRWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.ClH/c1-23(2)13-19-14-24(9-6-16-7-11-27-15-16)10-8-21(19,26)18-5-3-4-17(12-18)20(22)25;/h3-5,7,11-12,15,19,26H,6,8-10,13-14H2,1-2H3,(H2,22,25);1H.
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride?
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride has a molecular weight of 424.01 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride is sourced from PubChem (CID 135240428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).