[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C22H21Cl2N3O5 — CID 4876597

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 4876597) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
• PubChem CID: 4876597
• Molecular Formula: C22H21Cl2N3O5
• Molecular Weight: 478.33 g/mol
• Exact Mass: 477.09
• IUPAC Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
• SMILES: Cc1noc(C)c1COc1ccc(CC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C22H21Cl2N3O5/c1-12-18(13(2)32-27-12)11-30-17-6-4-15(5-7-17)8-20(28)31-14(3)22(29)26-21-19(24)9-16(23)10-25-21/h4-7,9-10,14H,8,11H2,1-3H3,(H,25,26,29)
• InChIKey: QEZDKWPQTLGIOZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.33
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 4876597) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1noc(C)c1COc1ccc(CC(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)cc1.

What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The InChIKey is QEZDKWPQTLGIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c1-12-18(13(2)32-27-12)11-30-17-6-4-15(5-7-17)8-20(28)31-14(3)22(29)26-21-19(24)9-16(23)10-25-21/h4-7,9-10,14H,8,11H2,1-3H3,(H,25,26,29).

What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 478.33 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 4876597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).