1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine

C21H26N2O3S — CID 119111431

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine (PubChem CID 119111431) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine
• PubChem CID: 119111431
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine
• SMILES: CCc1ccc(CNCc2ccc(OCc3c(C)noc3C)c(OC)c2)s1
• InChI: InChI=1S/C21H26N2O3S/c1-5-17-7-8-18(27-17)12-22-11-16-6-9-20(21(10-16)24-4)25-13-19-14(2)23-26-15(19)3/h6-10,22H,5,11-13H2,1-4H3
• InChIKey: JBQFXBPKXZXIRI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 56.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine?

The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine (CID 119111431) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine.

What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine?

The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine is CCc1ccc(CNCc2ccc(OCc3c(C)noc3C)c(OC)c2)s1.

What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine?

The InChIKey is JBQFXBPKXZXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-5-17-7-8-18(27-17)12-22-11-16-6-9-20(21(10-16)24-4)25-13-19-14(2)23-26-15(19)3/h6-10,22H,5,11-13H2,1-4H3.

What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine?

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine has a molecular weight of 386.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[(5-ethylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 119111431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).