1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C21H23ClN4O3S — CID 124970025

About 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 124970025) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• PubChem CID: 124970025
• Molecular Formula: C21H23ClN4O3S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.12
• IUPAC Name: 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• SMILES: Cc1nc(CC(=O)N2CCO[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cs1
• InChI: InChI=1S/C21H23ClN4O3S/c1-14-23-16(13-30-14)11-21(27)26-7-9-29-20(12-26)18-10-15(24-25-18)6-8-28-19-5-3-2-4-17(19)22/h2-5,10,13,20H,6-9,11-12H2,1H3,(H,24,25)/t20-/m0/s1
• InChIKey: JMXDSLBLIQLBEX-FQEVSTJZSA-N
• XLogP: 3.59
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The IUPAC name of 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 124970025) is 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

What is the SMILES notation for 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The canonical SMILES for 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCO[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cs1.

What is the InChIKey of 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

The InChIKey is JMXDSLBLIQLBEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-14-23-16(13-30-14)11-21(27)26-7-9-29-20(12-26)18-10-15(24-25-18)6-8-28-19-5-3-2-4-17(19)22/h2-5,10,13,20H,6-9,11-12H2,1H3,(H,24,25)/t20-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?

1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 446.96 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 124970025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).