1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

C25H33NO2S — CID 3481939

IUPAC1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33NO2S/c1-18-5-2-3-7-24(18)28-17-22(27)15-26(16-23-6-4-8-29-23)25-12-19-9-20(13-25)11-21(10-19)14-25/h2-8,19-22,27H,9-17H2,1H3
InChIKeyCFUDVZQSUZGFRZ-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.27
Rot. Bonds8

About 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 3481939) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID3481939
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33NO2S/c1-18-5-2-3-7-24(18)28-17-22(27)15-26(16-23-6-4-8-29-23)25-12-19-9-20(13-25)11-21(10-19)14-25/h2-8,19-22,27H,9-17H2,1H3
InChIKeyCFUDVZQSUZGFRZ-UHFFFAOYSA-N
XLogP5.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 3481939) is 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CN(Cc1cccs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is CFUDVZQSUZGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-18-5-2-3-7-24(18)28-17-22(27)15-26(16-23-6-4-8-29-23)25-12-19-9-20(13-25)11-21(10-19)14-25/h2-8,19-22,27H,9-17H2,1H3.
What are the key properties of 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 411.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 3481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).