1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H15N3O4S — CID 42314153

IUPAC1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3nc4ccccc4o3)c3c(C)noc3n2)s1
InChIInChI=1S/C21H15N3O4S/c1-11-7-8-17(29-11)15-9-13(19-12(2)24-28-20(19)23-15)21(25)26-10-18-22-14-5-3-4-6-16(14)27-18/h3-9H,10H2,1-2H3
InChIKeyAWVMJHDCFQMBNQ-UHFFFAOYSA-N
MW405.44 g/mol
LogP5.07
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42314153) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42314153
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3nc4ccccc4o3)c3c(C)noc3n2)s1
InChIInChI=1S/C21H15N3O4S/c1-11-7-8-17(29-11)15-9-13(19-12(2)24-28-20(19)23-15)21(25)26-10-18-22-14-5-3-4-6-16(14)27-18/h3-9H,10H2,1-2H3
InChIKeyAWVMJHDCFQMBNQ-UHFFFAOYSA-N
XLogP5.07
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
[(2S)-oxolan-2-yl]methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 47603390
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 47017859
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
N-(2-acetylphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24603333
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913125
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
N'-(furan-2-carbonyl)-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
CID 26048596
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539950
methyl 2-methyl-2-[[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]propanoate
CID 52576468
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 16581893

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 42314153) is 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCc3nc4ccccc4o3)c3c(C)noc3n2)s1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is AWVMJHDCFQMBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-11-7-8-17(29-11)15-9-13(19-12(2)24-28-20(19)23-15)21(25)26-10-18-22-14-5-3-4-6-16(14)27-18/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42314153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).