3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C20H24N2OS — CID 98739809

IUPAC3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccccc1N1CCN(Cc2ccc(C#CCO)s2)[C@@H](C)C1
InChIInChI=1S/C20H24N2OS/c1-16-6-3-4-8-20(16)22-12-11-21(17(2)14-22)15-19-10-9-18(24-19)7-5-13-23/h3-4,6,8-10,17,23H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyKYNVWCLWWCWLKD-KRWDZBQOSA-N
MW340.49 g/mol
LogP3.11
Rot. Bonds3

About 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 98739809) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID98739809
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccccc1N1CCN(Cc2ccc(C#CCO)s2)[C@@H](C)C1
InChIInChI=1S/C20H24N2OS/c1-16-6-3-4-8-20(16)22-12-11-21(17(2)14-22)15-19-10-9-18(24-19)7-5-13-23/h3-4,6,8-10,17,23H,11-15H2,1-2H3/t17-/m0/s1
InChIKeyKYNVWCLWWCWLKD-KRWDZBQOSA-N
XLogP3.11
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
CID 98770791
2-(methoxymethyl)-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]pyrimidine
CID 56704337
3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 46996370
3-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 62994511
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione
CID 55157781
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
5-[[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 95715521
[2-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
CID 63608891
[1-(2-methylphenyl)piperidin-3-yl]methanol
CID 117026126
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol
CID 104968455
3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45245257

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 98739809) is 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1ccccc1N1CCN(Cc2ccc(C#CCO)s2)[C@@H](C)C1.
What is the InChIKey of 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is KYNVWCLWWCWLKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16-6-3-4-8-20(16)22-12-11-21(17(2)14-22)15-19-10-9-18(24-19)7-5-13-23/h3-4,6,8-10,17,23H,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 340.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 98739809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).