4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C21H32N2O2S — CID 28810331

IUPAC4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO
InChIInChI=1S/C21H32N2O2S/c1-17(2)8-11-23-13-12-22(15-18(23)9-14-24)16-20-6-5-19(26-20)7-10-21(3,4)25/h5-6,8,18,24-25H,9,11-16H2,1-4H3/t18-/m0/s1
InChIKeyYRFKHNNDIGRURH-SFHVURJKSA-N
MW376.57 g/mol
LogP2.71
Rot. Bonds6

About 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 28810331) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID28810331
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO
InChIInChI=1S/C21H32N2O2S/c1-17(2)8-11-23-13-12-22(15-18(23)9-14-24)16-20-6-5-19(26-20)7-10-21(3,4)25/h5-6,8,18,24-25H,9,11-16H2,1-4H3/t18-/m0/s1
InChIKeyYRFKHNNDIGRURH-SFHVURJKSA-N
XLogP2.71
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 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) is 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO.
What is the InChIKey of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is YRFKHNNDIGRURH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-17(2)8-11-23-13-12-22(15-18(23)9-14-24)16-20-6-5-19(26-20)7-10-21(3,4)25/h5-6,8,18,24-25H,9,11-16H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 376.57 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 28810331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).