4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C25H34N2O3S — CID 98587281

IUPAC4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)cc1C
InChIInChI=1S/C25H34N2O3S/c1-19-15-20(5-8-24(19)30-4)16-27-13-12-26(17-21(27)10-14-28)18-23-7-6-22(31-23)9-11-25(2,3)29/h5-8,15,21,28-29H,10,12-14,16-18H2,1-4H3/t21-/m1/s1
InChIKeyDCFSOODORVAEHC-OAQYLSRUSA-N
MW442.63 g/mol
LogP3.26
Rot. Bonds7

About 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 98587281) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID98587281
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)cc1C
InChIInChI=1S/C25H34N2O3S/c1-19-15-20(5-8-24(19)30-4)16-27-13-12-26(17-21(27)10-14-28)18-23-7-6-22(31-23)9-11-25(2,3)29/h5-8,15,21,28-29H,10,12-14,16-18H2,1-4H3/t21-/m1/s1
InChIKeyDCFSOODORVAEHC-OAQYLSRUSA-N
XLogP3.26
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 98583956
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
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2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 28954845
2-[(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
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2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 98575466
N-[4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 45206750
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2-[(2S)-4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 98587281) is 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)cc1C.
What is the InChIKey of 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is DCFSOODORVAEHC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-19-15-20(5-8-24(19)30-4)16-27-13-12-26(17-21(27)10-14-28)18-23-7-6-22(31-23)9-11-25(2,3)29/h5-8,15,21,28-29H,10,12-14,16-18H2,1-4H3/t21-/m1/s1.
What are the key properties of 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 442.63 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 98587281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).