[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate

C22H19ClN4O4S — CID 55998900

IUPAC[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate
SMILESCCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H19ClN4O4S/c1-2-9-27(12-19-25-26-21(31-19)17-4-3-10-32-17)20(28)13-30-22(29)15-5-7-16-14(11-15)6-8-18(23)24-16/h3-8,10-11H,2,9,12-13H2,1H3
InChIKeyVXNDZLQFWMLHKU-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.60
Rot. Bonds8

About [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate (PubChem CID 55998900) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate
PubChem CID55998900
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate
SMILESCCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C22H19ClN4O4S/c1-2-9-27(12-19-25-26-21(31-19)17-4-3-10-32-17)20(28)13-30-22(29)15-5-7-16-14(11-15)6-8-18(23)24-16/h3-8,10-11H,2,9,12-13H2,1H3
InChIKeyVXNDZLQFWMLHKU-UHFFFAOYSA-N
XLogP4.60
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate?
The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate (CID 55998900) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate?
The InChIKey is VXNDZLQFWMLHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-2-9-27(12-19-25-26-21(31-19)17-4-3-10-32-17)20(28)13-30-22(29)15-5-7-16-14(11-15)6-8-18(23)24-16/h3-8,10-11H,2,9,12-13H2,1H3.
What are the key properties of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate?
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate has a molecular weight of 470.94 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).