N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide

C21H26F3N3O4S2 — CID 167358978

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

N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide (PubChem CID 167358978) has the molecular formula C21H26F3N3O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
• PubChem CID: 167358978
• Molecular Formula: C21H26F3N3O4S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.13
• IUPAC Name: N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide
• SMILES: CC(C)c1cc(OC(F)F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F
• InChI: InChI=1S/C21H26F3N3O4S2/c1-10(2)13-7-12(31-20(23)24)8-14(11-5-6-11)15(13)9-16(28)27-33(25,30)18-17(22)26-19(32-18)21(3,4)29/h7-8,10-11,20,29H,5-6,9H2,1-4H3,(H2,25,27,28,30)
• InChIKey: VDNRPLOSCUFYAB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide (CID 167358978) is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide.

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

The canonical SMILES for N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide is CC(C)c1cc(OC(F)F)cc(C2CC2)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F.

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

The InChIKey is VDNRPLOSCUFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S2/c1-10(2)13-7-12(31-20(23)24)8-14(11-5-6-11)15(13)9-16(28)27-33(25,30)18-17(22)26-19(32-18)21(3,4)29/h7-8,10-11,20,29H,5-6,9H2,1-4H3,(H2,25,27,28,30).

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

N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide has a molecular weight of 505.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 167358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).