N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide

C22H32FN3O4S2 — CID 137459298

About N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459298) has the molecular formula C22H32FN3O4S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 137459298
• Molecular Formula: C22H32FN3O4S2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: COCc1cc(C(C)C)c(CC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1F
• InChI: InChI=1S/C22H32FN3O4S2/c1-12(2)15-8-14(11-30-7)20(23)19(13(3)4)16(15)9-17(27)26-32(24,29)18-10-25-21(31-18)22(5,6)28/h8,10,12-13,28H,9,11H2,1-7H3,(H2,24,26,27,29)
• InChIKey: BQHQYFCGXMRFPV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459298) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide is COCc1cc(C(C)C)c(CC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1F.

What is the InChIKey of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is BQHQYFCGXMRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4S2/c1-12(2)15-8-14(11-30-7)20(23)19(13(3)4)16(15)9-17(27)26-32(24,29)18-10-25-21(31-18)22(5,6)28/h8,10,12-13,28H,9,11H2,1-7H3,(H2,24,26,27,29).

What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).