3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol

C24H27N3OS — CID 95123584

IUPAC3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCN1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1
InChIInChI=1S/C24H27N3OS/c1-2-26-15-7-6-11-20(26)17-27-18-25-23(19-9-4-3-5-10-19)24(27)22-14-13-21(29-22)12-8-16-28/h3-5,9-10,13-14,18,20,28H,2,6-7,11,15-17H2,1H3/t20-/m1/s1
InChIKeySECAFTPWAMCLJA-HXUWFJFHSA-N
MW405.57 g/mol
LogP4.50
Rot. Bonds5

About 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 95123584) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID95123584
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCCN1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1
InChIInChI=1S/C24H27N3OS/c1-2-26-15-7-6-11-20(26)17-27-18-25-23(19-9-4-3-5-10-19)24(27)22-14-13-21(29-22)12-8-16-28/h3-5,9-10,13-14,18,20,28H,2,6-7,11,15-17H2,1H3/t20-/m1/s1
InChIKeySECAFTPWAMCLJA-HXUWFJFHSA-N
XLogP4.50
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 95123584) is 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol is CCN1CCCC[C@@H]1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1.
What is the InChIKey of 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is SECAFTPWAMCLJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-2-26-15-7-6-11-20(26)17-27-18-25-23(19-9-4-3-5-10-19)24(27)22-14-13-21(29-22)12-8-16-28/h3-5,9-10,13-14,18,20,28H,2,6-7,11,15-17H2,1H3/t20-/m1/s1.
What are the key properties of 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 405.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-5-phenylimidazol-4-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 95123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).