1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

C13H13N3OS — CID 116884498

IUPAC1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc3ncoc3c2)sc1C(C)N
InChIInChI=1S/C13H13N3OS/c1-7(14)12-8(2)16-13(18-12)9-3-4-10-11(5-9)17-6-15-10/h3-7H,14H2,1-2H3
InChIKeyLGKBTLMTJFMSFD-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.28
Rot. Bonds2

About 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 116884498) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID116884498
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2ccc3ncoc3c2)sc1C(C)N
InChIInChI=1S/C13H13N3OS/c1-7(14)12-8(2)16-13(18-12)9-3-4-10-11(5-9)17-6-15-10/h3-7H,14H2,1-2H3
InChIKeyLGKBTLMTJFMSFD-UHFFFAOYSA-N
XLogP3.28
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 116884498) is 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(-c2ccc3ncoc3c2)sc1C(C)N.
What is the InChIKey of 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is LGKBTLMTJFMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-7(14)12-8(2)16-13(18-12)9-3-4-10-11(5-9)17-6-15-10/h3-7H,14H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 259.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 116884498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).