ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate

C14H22N2O4S — CID 60667777

IUPACethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCCn1c(C)csc1=O
InChIInChI=1S/C14H22N2O4S/c1-3-20-13(18)7-4-8-15-12(17)6-5-9-16-11(2)10-21-14(16)19/h10H,3-9H2,1-2H3,(H,15,17)
InChIKeyOCWOIRQHKYAFSI-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.46
Rot. Bonds9

About ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate

ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate (PubChem CID 60667777) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate
PubChem CID60667777
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nameethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCCn1c(C)csc1=O
InChIInChI=1S/C14H22N2O4S/c1-3-20-13(18)7-4-8-15-12(17)6-5-9-16-11(2)10-21-14(16)19/h10H,3-9H2,1-2H3,(H,15,17)
InChIKeyOCWOIRQHKYAFSI-UHFFFAOYSA-N
XLogP1.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate?
The IUPAC name of ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate (CID 60667777) is ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate?
The canonical SMILES for ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate is CCOC(=O)CCCNC(=O)CCCn1c(C)csc1=O.
What is the InChIKey of ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate?
The InChIKey is OCWOIRQHKYAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-20-13(18)7-4-8-15-12(17)6-5-9-16-11(2)10-21-14(16)19/h10H,3-9H2,1-2H3,(H,15,17).
What are the key properties of ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate?
ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate has a molecular weight of 314.41 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoate is sourced from PubChem (CID 60667777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).