4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine

C22H23N3OS — CID 11222655

IUPAC4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
SMILESC(#Cc1csc(CN2CCC(OCc3cnc[nH]3)CC2)c1)c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-2-4-18(5-3-1)6-7-19-12-22(27-16-19)14-25-10-8-21(9-11-25)26-15-20-13-23-17-24-20/h1-5,12-13,16-17,21H,8-11,14-15H2,(H,23,24)
InChIKeyOERIFCNDBBBBTI-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.05
Rot. Bonds5

About 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine

4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine (PubChem CID 11222655) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
PubChem CID11222655
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine
SMILESC(#Cc1csc(CN2CCC(OCc3cnc[nH]3)CC2)c1)c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-2-4-18(5-3-1)6-7-19-12-22(27-16-19)14-25-10-8-21(9-11-25)26-15-20-13-23-17-24-20/h1-5,12-13,16-17,21H,8-11,14-15H2,(H,23,24)
InChIKeyOERIFCNDBBBBTI-UHFFFAOYSA-N
XLogP4.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The IUPAC name of 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine (CID 11222655) is 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine.
What is the SMILES notation for 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The canonical SMILES for 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine is C(#Cc1csc(CN2CCC(OCc3cnc[nH]3)CC2)c1)c1ccccc1.
What is the InChIKey of 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
The InChIKey is OERIFCNDBBBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-2-4-18(5-3-1)6-7-19-12-22(27-16-19)14-25-10-8-21(9-11-25)26-15-20-13-23-17-24-20/h1-5,12-13,16-17,21H,8-11,14-15H2,(H,23,24).
What are the key properties of 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine?
4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine has a molecular weight of 377.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-ylmethoxy)-1-[[4-(2-phenylethynyl)thiophen-2-yl]methyl]piperidine is sourced from PubChem (CID 11222655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).