1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol

C20H22N2OS — CID 127029150

IUPAC1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
SMILESCN1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C20H22N2OS/c1-21-10-12-22(13-11-21)20(18-7-4-14-24-18)19-16-6-3-2-5-15(16)8-9-17(19)23/h2-9,14,20,23H,10-13H2,1H3
InChIKeyWCLXGAHPMNGAMR-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.94
Rot. Bonds3

About 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol

1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol (PubChem CID 127029150) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
PubChem CID127029150
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
SMILESCN1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C20H22N2OS/c1-21-10-12-22(13-11-21)20(18-7-4-14-24-18)19-16-6-3-2-5-15(16)8-9-17(19)23/h2-9,14,20,23H,10-13H2,1H3
InChIKeyWCLXGAHPMNGAMR-UHFFFAOYSA-N
XLogP3.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol (CID 127029150) is 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol is CN1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol?
The InChIKey is WCLXGAHPMNGAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-21-10-12-22(13-11-21)20(18-7-4-14-24-18)19-16-6-3-2-5-15(16)8-9-17(19)23/h2-9,14,20,23H,10-13H2,1H3.
What are the key properties of 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol?
1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol has a molecular weight of 338.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol is sourced from PubChem (CID 127029150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).