ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate

C17H23N3O3S — CID 25377885

IUPACethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccc(C)s3)oc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)23-16(18-14)15-6-5-12(2)24-15/h5-6H,4,7-11H2,1-3H3
InChIKeyYDDDHCNPKQWGIN-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 25377885) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID25377885
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc(-c3ccc(C)s3)oc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)23-16(18-14)15-6-5-12(2)24-15/h5-6H,4,7-11H2,1-3H3
InChIKeyYDDDHCNPKQWGIN-UHFFFAOYSA-N
XLogP3.29
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate (CID 25377885) is ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)s3)oc2C)CC1.
What is the InChIKey of ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YDDDHCNPKQWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-22-17(21)20-9-7-19(8-10-20)11-14-13(3)23-16(18-14)15-6-5-12(2)24-15/h5-6H,4,7-11H2,1-3H3.
What are the key properties of ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25377885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).