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

C21H28FN3O4S2 — CID 137459374

IUPACN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide
SMILESCC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H28FN3O4S2/c1-12(2)15-7-14(22)8-16(13-5-6-29-11-13)17(15)9-18(26)25-31(23,28)19-10-24-20(30-19)21(3,4)27/h7-8,10,12-13,27H,5-6,9,11H2,1-4H3,(H2,23,25,26,28)
InChIKeyKSGANISOKVIMQS-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.61
Rot. Bonds6

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

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide (PubChem CID 137459374) has the molecular formula C21H28FN3O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide
PubChem CID137459374
Molecular FormulaC21H28FN3O4S2
Molecular Weight469.60 g/mol
Exact Mass469.15
IUPAC NameN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide
SMILESCC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C21H28FN3O4S2/c1-12(2)15-7-14(22)8-16(13-5-6-29-11-13)17(15)9-18(26)25-31(23,28)19-10-24-20(30-19)21(3,4)27/h7-8,10,12-13,27H,5-6,9,11H2,1-4H3,(H2,23,25,26,28)
InChIKeyKSGANISOKVIMQS-UHFFFAOYSA-N
XLogP3.61
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide (CID 137459374) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide is CC(C)c1cc(F)cc(C2CCOC2)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide?
The InChIKey is KSGANISOKVIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S2/c1-12(2)15-7-14(22)8-16(13-5-6-29-11-13)17(15)9-18(26)25-31(23,28)19-10-24-20(30-19)21(3,4)27/h7-8,10,12-13,27H,5-6,9,11H2,1-4H3,(H2,23,25,26,28).
What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide?
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide has a molecular weight of 469.60 g/mol, XLogP of 3.61, 6 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-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 137459374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).