2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide

C18H21N3O2S — CID 122142226

IUPAC2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide
SMILESCCc1nc(C)c(C(C)N(C)C(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C18H21N3O2S/c1-5-16-19-11(2)18(24-16)12(3)21(4)17(22)10-14-13-8-6-7-9-15(13)23-20-14/h6-9,12H,5,10H2,1-4H3
InChIKeyLVQNVZKHDMZFFY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.92
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide

2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide (PubChem CID 122142226) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide
PubChem CID122142226
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide
SMILESCCc1nc(C)c(C(C)N(C)C(=O)Cc2noc3ccccc23)s1
InChIInChI=1S/C18H21N3O2S/c1-5-16-19-11(2)18(24-16)12(3)21(4)17(22)10-14-13-8-6-7-9-15(13)23-20-14/h6-9,12H,5,10H2,1-4H3
InChIKeyLVQNVZKHDMZFFY-UHFFFAOYSA-N
XLogP3.92
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide (CID 122142226) is 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide is CCc1nc(C)c(C(C)N(C)C(=O)Cc2noc3ccccc23)s1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide?
The InChIKey is LVQNVZKHDMZFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-5-16-19-11(2)18(24-16)12(3)21(4)17(22)10-14-13-8-6-7-9-15(13)23-20-14/h6-9,12H,5,10H2,1-4H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide?
2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide has a molecular weight of 343.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-[1-(2-ethyl-4-methyl-1,3-thiazol-5-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 122142226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).