N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide

C22H21F3N6O4S2 — CID 146613826

About N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide

N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide (PubChem CID 146613826) has the molecular formula C22H21F3N6O4S2 and a molecular weight of 554.58 g/mol. Its IUPAC name is N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide
• PubChem CID: 146613826
• Molecular Formula: C22H21F3N6O4S2
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.10
• IUPAC Name: N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide
• SMILES: Cc1c(C(F)(F)F)ncc(-c2ccnc(C#N)c2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1CO
• InChI: InChI=1S/C22H21F3N6O4S2/c1-11-14(15(9-29-18(11)22(23,24)25)12-4-5-28-13(6-12)8-26)7-17(33)31-37(27,35)19-16(10-32)30-20(36-19)21(2,3)34/h4-6,9,32,34H,7,10H2,1-3H3,(H2,27,31,33,35)
• InChIKey: XZOGVNBKLQLDFP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 175.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide?

The IUPAC name of N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide (CID 146613826) is N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide.

What is the SMILES notation for N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide?

The canonical SMILES for N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide is Cc1c(C(F)(F)F)ncc(-c2ccnc(C#N)c2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1CO.

What is the InChIKey of N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide?

The InChIKey is XZOGVNBKLQLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S2/c1-11-14(15(9-29-18(11)22(23,24)25)12-4-5-28-13(6-12)8-26)7-17(33)31-37(27,35)19-16(10-32)30-20(36-19)21(2,3)34/h4-6,9,32,34H,7,10H2,1-3H3,(H2,27,31,33,35).

What are the key properties of N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide?

N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide has a molecular weight of 554.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[5-(2-cyano-4-pyridinyl)-3-methyl-2-(trifluoromethyl)-4-pyridinyl]acetamide is sourced from PubChem (CID 146613826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).