2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol

C24H32N2OS — CID 51633830

IUPAC2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1
InChIInChI=1S/C24H32N2OS/c1-24(2,27)15-13-22-11-12-23(28-22)19-26-16-7-10-21(18-26)25(3)17-14-20-8-5-4-6-9-20/h4-6,8-9,11-12,21,27H,7,10,14,16-19H2,1-3H3/t21-/m1/s1
InChIKeyWSVZUBIIIRRQKF-OAQYLSRUSA-N
MW396.60 g/mol
LogP4.01
Rot. Bonds6

About 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol

2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol (PubChem CID 51633830) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol
PubChem CID51633830
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1
InChIInChI=1S/C24H32N2OS/c1-24(2,27)15-13-22-11-12-23(28-22)19-26-16-7-10-21(18-26)25(3)17-14-20-8-5-4-6-9-20/h4-6,8-9,11-12,21,27H,7,10,14,16-19H2,1-3H3/t21-/m1/s1
InChIKeyWSVZUBIIIRRQKF-OAQYLSRUSA-N
XLogP4.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2-phenylethyl)-1-(thiophen-2-ylmethyl)piperidin-3-amine
CID 45189224
2-chloro-4-[[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]phenol
CID 45215252
(4-chlorophenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45193687
N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
CID 45228567
[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 45188684
N-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
CID 45251588
1-(1H-benzimidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45197583
4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 28810331
1-cyclobutyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45174783
(3-fluoro-4-methoxyphenyl)-[1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45214065
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol (CID 51633830) is 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol is CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1.
What is the InChIKey of 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol?
The InChIKey is WSVZUBIIIRRQKF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-24(2,27)15-13-22-11-12-23(28-22)19-26-16-7-10-21(18-26)25(3)17-14-20-8-5-4-6-9-20/h4-6,8-9,11-12,21,27H,7,10,14,16-19H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol?
2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol has a molecular weight of 396.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 51633830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).