2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

C22H20ClFN2O3S — CID 92996341

About 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 92996341) has the molecular formula C22H20ClFN2O3S and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 92996341
• Molecular Formula: C22H20ClFN2O3S
• Molecular Weight: 446.93 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC[C@H]1CCCO1)c1csc(-c2ccc(OCc3cccc(Cl)c3)cc2F)n1
• InChI: InChI=1S/C22H20ClFN2O3S/c23-15-4-1-3-14(9-15)12-29-16-6-7-18(19(24)10-16)22-26-20(13-30-22)21(27)25-11-17-5-2-8-28-17/h1,3-4,6-7,9-10,13,17H,2,5,8,11-12H2,(H,25,27)/t17-/m1/s1
• InChIKey: RYUAVWJMFQUSCD-QGZVFWFLSA-N
• XLogP: 5.09
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 92996341) is 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NC[C@H]1CCCO1)c1csc(-c2ccc(OCc3cccc(Cl)c3)cc2F)n1.

What is the InChIKey of 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is RYUAVWJMFQUSCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S/c23-15-4-1-3-14(9-15)12-29-16-6-7-18(19(24)10-16)22-26-20(13-30-22)21(27)25-11-17-5-2-8-28-17/h1,3-4,6-7,9-10,13,17H,2,5,8,11-12H2,(H,25,27)/t17-/m1/s1.

What are the key properties of 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 446.93 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 92996341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).