tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

C16H22ClN5O4 — CID 140511696

IUPACtert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cc(Cl)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C16H22ClN5O4/c1-6-11(15(24)25-16(3,4)5)22-8-12(17)19-13(14(22)23)18-7-10-9(2)20-26-21-10/h8,11H,6-7H2,1-5H3,(H,18,19)
InChIKeyVCBPBYCQUBDOHA-UHFFFAOYSA-N
MW383.84 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (PubChem CID 140511696) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
PubChem CID140511696
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Nametert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)(C)C)n1cc(Cl)nc(NCc2nonc2C)c1=O
InChIInChI=1S/C16H22ClN5O4/c1-6-11(15(24)25-16(3,4)5)22-8-12(17)19-13(14(22)23)18-7-10-9(2)20-26-21-10/h8,11H,6-7H2,1-5H3,(H,18,19)
InChIKeyVCBPBYCQUBDOHA-UHFFFAOYSA-N
XLogP2.49
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (CID 140511696) is tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is CCC(C(=O)OC(C)(C)C)n1cc(Cl)nc(NCc2nonc2C)c1=O.
What is the InChIKey of tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The InChIKey is VCBPBYCQUBDOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-6-11(15(24)25-16(3,4)5)22-8-12(17)19-13(14(22)23)18-7-10-9(2)20-26-21-10/h8,11H,6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate has a molecular weight of 383.84 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is sourced from PubChem (CID 140511696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).