[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C17H14Cl2N4O5S — CID 42920927

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 42920927) has the molecular formula C17H14Cl2N4O5S and a molecular weight of 457.30 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• PubChem CID: 42920927
• Molecular Formula: C17H14Cl2N4O5S
• Molecular Weight: 457.30 g/mol
• Exact Mass: 456.01
• IUPAC Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• SMILES: CC(OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C17H14Cl2N4O5S/c1-9(15(25)21-14-11(19)7-10(18)8-20-14)27-13(24)4-5-23-17(26)28-16(22-23)12-3-2-6-29-12/h2-3,6-9H,4-5H2,1H3,(H,20,21,25)
• InChIKey: JVODSWOYMHVMMU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 116.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.30
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 42920927) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The InChIKey is JVODSWOYMHVMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O5S/c1-9(15(25)21-14-11(19)7-10(18)8-20-14)27-13(24)4-5-23-17(26)28-16(22-23)12-3-2-6-29-12/h2-3,6-9H,4-5H2,1H3,(H,20,21,25).

What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 457.30 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 42920927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).