1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride

C21H21ClF3N3O2S2 — CID 162202891

About 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride

1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride (PubChem CID 162202891) has the molecular formula C21H21ClF3N3O2S2 and a molecular weight of 504.00 g/mol. Its IUPAC name is 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride
• PubChem CID: 162202891
• Molecular Formula: C21H21ClF3N3O2S2
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.07
• IUPAC Name: 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride
• SMILES: Cc1nc(C(C)O)sc1-c1csc(Cc2ccc(C(=O)CC3(C(F)(F)F)CC3)cn2)n1.Cl
• InChI: InChI=1S/C21H20F3N3O2S2.ClH/c1-11-18(31-19(26-11)12(2)28)15-10-30-17(27-15)7-14-4-3-13(9-25-14)16(29)8-20(5-6-20)21(22,23)24;/h3-4,9-10,12,28H,5-8H2,1-2H3;1H
• InChIKey: DUQXZNWTLCHQMT-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride?

The IUPAC name of 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride (CID 162202891) is 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride.

What is the SMILES notation for 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride?

The canonical SMILES for 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride is Cc1nc(C(C)O)sc1-c1csc(Cc2ccc(C(=O)CC3(C(F)(F)F)CC3)cn2)n1.Cl.

What is the InChIKey of 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride?

The InChIKey is DUQXZNWTLCHQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S2.ClH/c1-11-18(31-19(26-11)12(2)28)15-10-30-17(27-15)7-14-4-3-13(9-25-14)16(29)8-20(5-6-20)21(22,23)24;/h3-4,9-10,12,28H,5-8H2,1-2H3;1H.

What are the key properties of 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride?

1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride has a molecular weight of 504.00 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride is sourced from PubChem (CID 162202891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).