3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile

C20H25N3OS — CID 146223858

IUPAC3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
SMILESCN(C)CC1CN(Cc2ccsc2)CCC1(O)c1cccc(C#N)c1
InChIInChI=1S/C20H25N3OS/c1-22(2)13-19-14-23(12-17-6-9-25-15-17)8-7-20(19,24)18-5-3-4-16(10-18)11-21/h3-6,9-10,15,19,24H,7-8,12-14H2,1-2H3
InChIKeySAGSNVKJQQPAFX-UHFFFAOYSA-N
MW355.51 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile

3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile (PubChem CID 146223858) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
PubChem CID146223858
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile
SMILESCN(C)CC1CN(Cc2ccsc2)CCC1(O)c1cccc(C#N)c1
InChIInChI=1S/C20H25N3OS/c1-22(2)13-19-14-23(12-17-6-9-25-15-17)8-7-20(19,24)18-5-3-4-16(10-18)11-21/h3-6,9-10,15,19,24H,7-8,12-14H2,1-2H3
InChIKeySAGSNVKJQQPAFX-UHFFFAOYSA-N
XLogP2.89
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile (CID 146223858) is 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile is CN(C)CC1CN(Cc2ccsc2)CCC1(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile?
The InChIKey is SAGSNVKJQQPAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-22(2)13-19-14-23(12-17-6-9-25-15-17)8-7-20(19,24)18-5-3-4-16(10-18)11-21/h3-6,9-10,15,19,24H,7-8,12-14H2,1-2H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile?
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile has a molecular weight of 355.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 146223858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).