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

C21H28N2O2S2 — CID 30733270

IUPAC4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)s1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,25)8-5-19-3-4-20(27-19)15-22-9-10-23(18(14-22)6-11-24)13-17-7-12-26-16-17/h3-4,7,12,16,18,24-25H,6,9-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZEYSAMKAOROWNM-SFHVURJKSA-N
MW404.60 g/mol
LogP3.00
Rot. Bonds6

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

4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 30733270) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID30733270
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)s1
InChIInChI=1S/C21H28N2O2S2/c1-21(2,25)8-5-19-3-4-20(27-19)15-22-9-10-23(18(14-22)6-11-24)13-17-7-12-26-16-17/h3-4,7,12,16,18,24-25H,6,9-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyZEYSAMKAOROWNM-SFHVURJKSA-N
XLogP3.00
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 30733270) is 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)s1.
What is the InChIKey of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZEYSAMKAOROWNM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-21(2,25)8-5-19-3-4-20(27-19)15-22-9-10-23(18(14-22)6-11-24)13-17-7-12-26-16-17/h3-4,7,12,16,18,24-25H,6,9-11,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 404.60 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 30733270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).