N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide

C21H24Cl2F3N3O4S — CID 11156984

About N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide

N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide (PubChem CID 11156984) has the molecular formula C21H24Cl2F3N3O4S and a molecular weight of 542.41 g/mol. Its IUPAC name is N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide
• PubChem CID: 11156984
• Molecular Formula: C21H24Cl2F3N3O4S
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide
• SMILES: Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CN(C)C(=O)c3sc(=O)[nH]c3C(F)(F)F)CC2)c1Cl
• InChI: InChI=1S/C21H24Cl2F3N3O4S/c1-11-14(22)3-4-15(16(11)23)33-13-5-7-29(8-6-13)10-12(30)9-28(2)19(31)17-18(21(24,25)26)27-20(32)34-17/h3-4,12-13,30H,5-10H2,1-2H3,(H,27,32)/t12-/m1/s1
• InChIKey: WZSPGELGEZNQCG-GFCCVEGCSA-N
• XLogP: 4.05
• TPSA: 85.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide (CID 11156984) is N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide is Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CN(C)C(=O)c3sc(=O)[nH]c3C(F)(F)F)CC2)c1Cl.

What is the InChIKey of N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide?

The InChIKey is WZSPGELGEZNQCG-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24Cl2F3N3O4S/c1-11-14(22)3-4-15(16(11)23)33-13-5-7-29(8-6-13)10-12(30)9-28(2)19(31)17-18(21(24,25)26)27-20(32)34-17/h3-4,12-13,30H,5-10H2,1-2H3,(H,27,32)/t12-/m1/s1.

What are the key properties of N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide?

N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide has a molecular weight of 542.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-N-methyl-2-oxo-4-(trifluoromethyl)-3H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11156984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).