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

C20H26F3N3O4S2 — CID 167358990

IUPACN-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide
SMILESCCc1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F
InChIInChI=1S/C20H26F3N3O4S2/c1-6-11-7-12(30-19(22)23)8-13(10(2)3)14(11)9-15(27)26-32(24,29)17-16(21)25-18(31-17)20(4,5)28/h7-8,10,19,28H,6,9H2,1-5H3,(H2,24,26,27,29)
InChIKeyXYGJODBSYHUMAF-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.27
Rot. Bonds8

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

N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide (PubChem CID 167358990) has the molecular formula C20H26F3N3O4S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide
PubChem CID167358990
Molecular FormulaC20H26F3N3O4S2
Molecular Weight493.57 g/mol
Exact Mass493.13
IUPAC NameN-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide
SMILESCCc1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1sc(C(C)(C)O)nc1F
InChIInChI=1S/C20H26F3N3O4S2/c1-6-11-7-12(30-19(22)23)8-13(10(2)3)14(11)9-15(27)26-32(24,29)17-16(21)25-18(31-17)20(4,5)28/h7-8,10,19,28H,6,9H2,1-5H3,(H2,24,26,27,29)
InChIKeyXYGJODBSYHUMAF-UHFFFAOYSA-N
XLogP4.27
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-(difluoromethoxy)-2-ethyl-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-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide (CID 167358990) is N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-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-[4-(difluoromethoxy)-2-ethyl-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-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide is CCc1cc(OC(F)F)cc(C(C)C)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-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide?
The InChIKey is XYGJODBSYHUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4S2/c1-6-11-7-12(30-19(22)23)8-13(10(2)3)14(11)9-15(27)26-32(24,29)17-16(21)25-18(31-17)20(4,5)28/h7-8,10,19,28H,6,9H2,1-5H3,(H2,24,26,27,29).
What are the key properties of N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide?
N-[amino-[4-fluoro-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide has a molecular weight of 493.57 g/mol, XLogP of 4.27, 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-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 167358990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).