2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

C22H20Cl2N2O3S — CID 92996316

About 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide

2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 92996316) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 92996316
• Molecular Formula: C22H20Cl2N2O3S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.06
• IUPAC Name: 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC[C@@H]1CCCO1)c1csc(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1
• InChI: InChI=1S/C22H20Cl2N2O3S/c23-18-7-6-14(9-19(18)24)12-29-16-4-1-3-15(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-/m0/s1
• InChIKey: OIONVSYEOOVZNV-KRWDZBQOSA-N
• XLogP: 5.60
• 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	463.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide (CID 92996316) is 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NC[C@@H]1CCCO1)c1csc(-c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1.

What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OIONVSYEOOVZNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c23-18-7-6-14(9-19(18)24)12-29-16-4-1-3-15(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-/m0/s1.

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

2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 92996316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).