methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate

C15H22N4O5S — CID 151281323

IUPACmethyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate
SMILESCCCCOC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)OC)ns1
InChIInChI=1S/C15H22N4O5S/c1-3-4-9-23-15(21)17-14-16-12(19-25-14)11(13(20)22-2)18-24-10-7-5-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,19,21)
InChIKeyNYLCJWXJYXGLTE-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.72
Rot. Bonds8

About methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate

methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate (PubChem CID 151281323) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate
PubChem CID151281323
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Namemethyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate
SMILESCCCCOC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)OC)ns1
InChIInChI=1S/C15H22N4O5S/c1-3-4-9-23-15(21)17-14-16-12(19-25-14)11(13(20)22-2)18-24-10-7-5-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,19,21)
InChIKeyNYLCJWXJYXGLTE-UHFFFAOYSA-N
XLogP2.72
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate?
The IUPAC name of methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate (CID 151281323) is methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate.
What is the SMILES notation for methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate?
The canonical SMILES for methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate is CCCCOC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)OC)ns1.
What is the InChIKey of methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate?
The InChIKey is NYLCJWXJYXGLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-3-4-9-23-15(21)17-14-16-12(19-25-14)11(13(20)22-2)18-24-10-7-5-6-8-10/h10H,3-9H2,1-2H3,(H,16,17,19,21).
What are the key properties of methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate?
methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate has a molecular weight of 370.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(butoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-cyclopentyloxyiminoacetate is sourced from PubChem (CID 151281323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).