[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

C21H23ClN4O2S — CID 110120810

About [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 110120810) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
• PubChem CID: 110120810
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
• SMILES: CCNc1nc(C)c(C(=O)N2CCCC2c2ncc(Cc3cccc(Cl)c3)o2)s1
• InChI: InChI=1S/C21H23ClN4O2S/c1-3-23-21-25-13(2)18(29-21)20(27)26-9-5-8-17(26)19-24-12-16(28-19)11-14-6-4-7-15(22)10-14/h4,6-7,10,12,17H,3,5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: GCMCIQZFVPFERL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The IUPAC name of [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 110120810) is [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The canonical SMILES for [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is CCNc1nc(C)c(C(=O)N2CCCC2c2ncc(Cc3cccc(Cl)c3)o2)s1.

What is the InChIKey of [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The InChIKey is GCMCIQZFVPFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-3-23-21-25-13(2)18(29-21)20(27)26-9-5-8-17(26)19-24-12-16(28-19)11-14-6-4-7-15(22)10-14/h4,6-7,10,12,17H,3,5,8-9,11H2,1-2H3,(H,23,25).

What are the key properties of [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 430.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 110120810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).