3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline

C21H18N2O2S — CID 73349420

IUPAC3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc(-c3ccccc3)s2)ccc1-c1cnco1
InChIInChI=1S/C21H18N2O2S/c1-24-19-11-16(7-9-18(19)20-13-22-14-25-20)23-12-17-8-10-21(26-17)15-5-3-2-4-6-15/h2-11,13-14,23H,12H2,1H3
InChIKeyZUEHXTTUVXEEQJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.69
Rot. Bonds6

About 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline

3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline (PubChem CID 73349420) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline
PubChem CID73349420
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc(-c3ccccc3)s2)ccc1-c1cnco1
InChIInChI=1S/C21H18N2O2S/c1-24-19-11-16(7-9-18(19)20-13-22-14-25-20)23-12-17-8-10-21(26-17)15-5-3-2-4-6-15/h2-11,13-14,23H,12H2,1H3
InChIKeyZUEHXTTUVXEEQJ-UHFFFAOYSA-N
XLogP5.69
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 86582964
CID 86582964
CID 117800355
CID 117800355
CID 121363302
CID 121363302
CID 15462732
CID 15462732
CID 497770
CID 497770
CID 497771
CID 497771
CID 497772
CID 497772
CID 497773
CID 497773
CID 497774
CID 497774
CID 497781
CID 497781
CID 497782
CID 497782
CID 510912
CID 510912

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline (CID 73349420) is 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline is COc1cc(NCc2ccc(-c3ccccc3)s2)ccc1-c1cnco1.
What is the InChIKey of 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is ZUEHXTTUVXEEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-24-19-11-16(7-9-18(19)20-13-22-14-25-20)23-12-17-8-10-21(26-17)15-5-3-2-4-6-15/h2-11,13-14,23H,12H2,1H3.
What are the key properties of 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline?
3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 362.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,3-oxazol-5-yl)-N-[(5-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 73349420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).