2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine

C19H16N2OS — CID 566492

IUPAC2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine
SMILESCc1ccc(-c2nc3ccc(NCc4cccs4)cc3o2)cc1
InChIInChI=1S/C19H16N2OS/c1-13-4-6-14(7-5-13)19-21-17-9-8-15(11-18(17)22-19)20-12-16-3-2-10-23-16/h2-11,20H,12H2,1H3
InChIKeyCEQNVXYJUOXJLB-UHFFFAOYSA-N
MW320.42 g/mol
LogP5.48
Rot. Bonds4

About 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine

2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 566492) has the molecular formula C19H16N2OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine
PubChem CID566492
Molecular FormulaC19H16N2OS
Molecular Weight320.42 g/mol
Exact Mass320.10
IUPAC Name2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine
SMILESCc1ccc(-c2nc3ccc(NCc4cccs4)cc3o2)cc1
InChIInChI=1S/C19H16N2OS/c1-13-4-6-14(7-5-13)19-21-17-9-8-15(11-18(17)22-19)20-12-16-3-2-10-23-16/h2-11,20H,12H2,1H3
InChIKeyCEQNVXYJUOXJLB-UHFFFAOYSA-N
XLogP5.48
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine (CID 566492) is 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine is Cc1ccc(-c2nc3ccc(NCc4cccs4)cc3o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is CEQNVXYJUOXJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS/c1-13-4-6-14(7-5-13)19-21-17-9-8-15(11-18(17)22-19)20-12-16-3-2-10-23-16/h2-11,20H,12H2,1H3.
What are the key properties of 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine?
2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 320.42 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 566492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).