1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C21H28N2OS — CID 95724830

IUPAC1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC[C@@H]2c2ccc(CN(C)C)cc2)cs1
InChIInChI=1S/C21H28N2OS/c1-16(24)21-12-18(15-25-21)14-23-11-5-4-6-20(23)19-9-7-17(8-10-19)13-22(2)3/h7-10,12,15,20H,4-6,11,13-14H2,1-3H3/t20-/m1/s1
InChIKeyDQQRSJMSPKVXOE-HXUWFJFHSA-N
MW356.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 95724830) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID95724830
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC[C@@H]2c2ccc(CN(C)C)cc2)cs1
InChIInChI=1S/C21H28N2OS/c1-16(24)21-12-18(15-25-21)14-23-11-5-4-6-20(23)19-9-7-17(8-10-19)13-22(2)3/h7-10,12,15,20H,4-6,11,13-14H2,1-3H3/t20-/m1/s1
InChIKeyDQQRSJMSPKVXOE-HXUWFJFHSA-N
XLogP4.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 77094517
5-[[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56895270
N,N-dimethyl-1-[4-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]phenyl]methanamine
CID 95896839
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 70709336
N,N-dimethyl-1-[4-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]phenyl]methanamine
CID 77080810
N,N-dimethyl-1-[4-[(2R)-1-methylsulfonylpiperidin-2-yl]phenyl]methanamine
CID 95729302
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
1-[4-[(2R)-1-cyclopropylsulfonylpiperidin-2-yl]phenyl]-N,N-dimethylmethanamine
CID 95728051
1-[4-[[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 70764668
N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid
CID 154914569
4-[(5-acetylthiophen-3-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 77082456

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 95724830) is 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCCC[C@@H]2c2ccc(CN(C)C)cc2)cs1.
What is the InChIKey of 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is DQQRSJMSPKVXOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-16(24)21-12-18(15-25-21)14-23-11-5-4-6-20(23)19-9-7-17(8-10-19)13-22(2)3/h7-10,12,15,20H,4-6,11,13-14H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 356.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 95724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).