1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

C25H33N3O2S — CID 25293570

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCC(CN(C)Cc3nc(-c4cccs4)oc3C)CC2)cc1
InChIInChI=1S/C25H33N3O2S/c1-19-23(26-25(30-19)24-5-4-16-31-24)18-27(2)17-21-11-14-28(15-12-21)13-10-20-6-8-22(29-3)9-7-20/h4-9,16,21H,10-15,17-18H2,1-3H3
InChIKeyBOOQATCESWTTKY-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.11
Rot. Bonds9

About 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (PubChem CID 25293570) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
PubChem CID25293570
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
SMILESCOc1ccc(CCN2CCC(CN(C)Cc3nc(-c4cccs4)oc3C)CC2)cc1
InChIInChI=1S/C25H33N3O2S/c1-19-23(26-25(30-19)24-5-4-16-31-24)18-27(2)17-21-11-14-28(15-12-21)13-10-20-6-8-22(29-3)9-7-20/h4-9,16,21H,10-15,17-18H2,1-3H3
InChIKeyBOOQATCESWTTKY-UHFFFAOYSA-N
XLogP5.11
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine 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-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine (CID 25293570) is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is COc1ccc(CCN2CCC(CN(C)Cc3nc(-c4cccs4)oc3C)CC2)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
The InChIKey is BOOQATCESWTTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-19-23(26-25(30-19)24-5-4-16-31-24)18-27(2)17-21-11-14-28(15-12-21)13-10-20-6-8-22(29-3)9-7-20/h4-9,16,21H,10-15,17-18H2,1-3H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine?
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine has a molecular weight of 439.63 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine is sourced from PubChem (CID 25293570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).