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

C25H34FN3O3S2 — CID 142522374

IUPACN-[amino-[2-[2-(2-methylcyclopropyl)propan-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)C2CC2C)s1
InChIInChI=1S/C25H34FN3O3S2/c1-14(2)18-9-17(26)10-19(16-6-7-32-13-16)20(18)11-22(30)29-34(27,31)23-12-28-24(33-23)25(4,5)21-8-15(21)3/h9-10,12,14-16,21H,6-8,11,13H2,1-5H3,(H2,27,29,30,31)
InChIKeyIUXUEULIQVQGBH-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.31
Rot. Bonds7

About N-[amino-[2-[2-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide (PubChem CID 142522374) has the molecular formula C25H34FN3O3S2 and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[amino-[2-[2-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide
PubChem CID142522374
Molecular FormulaC25H34FN3O3S2
Molecular Weight507.70 g/mol
Exact Mass507.20
IUPAC NameN-[amino-[2-[2-(2-methylcyclopropyl)propan-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)C2CC2C)s1
InChIInChI=1S/C25H34FN3O3S2/c1-14(2)18-9-17(26)10-19(16-6-7-32-13-16)20(18)11-22(30)29-34(27,31)23-12-28-24(33-23)25(4,5)21-8-15(21)3/h9-10,12,14-16,21H,6-8,11,13H2,1-5H3,(H2,27,29,30,31)
InChIKeyIUXUEULIQVQGBH-UHFFFAOYSA-N
XLogP5.31
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-[2-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-fluoro-2-(oxolan-3-yl)-6-propan-2-ylphenyl]acetamide (CID 142522374) is N-[amino-[2-[2-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-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)C2CC2C)s1.
What is the InChIKey of N-[amino-[2-[2-(2-methylcyclopropyl)propan-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 IUXUEULIQVQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3S2/c1-14(2)18-9-17(26)10-19(16-6-7-32-13-16)20(18)11-22(30)29-34(27,31)23-12-28-24(33-23)25(4,5)21-8-15(21)3/h9-10,12,14-16,21H,6-8,11,13H2,1-5H3,(H2,27,29,30,31).
What are the key properties of N-[amino-[2-[2-(2-methylcyclopropyl)propan-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-(2-methylcyclopropyl)propan-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 507.70 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-[2-(2-methylcyclopropyl)propan-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 142522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).