N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide

C27H31F2N3O5S2 — CID 146613810

About N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide (PubChem CID 146613810) has the molecular formula C27H31F2N3O5S2 and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide
• PubChem CID: 146613810
• Molecular Formula: C27H31F2N3O5S2
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide
• SMILES: CCCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(CCC)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C27H31F2N3O5S2/c1-5-7-17-11-19(16-9-10-21-22(13-16)37-27(28,29)36-21)12-18(8-6-2)20(17)14-23(33)32-39(30,35)24-15-31-25(38-24)26(3,4)34/h9-13,15,34H,5-8,14H2,1-4H3,(H2,30,32,33,35)
• InChIKey: WFLFSAZPIHEPBV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide?

The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide (CID 146613810) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide.

What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide?

The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide is CCCc1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(CCC)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-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide?

The InChIKey is WFLFSAZPIHEPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5S2/c1-5-7-17-11-19(16-9-10-21-22(13-16)37-27(28,29)36-21)12-18(8-6-2)20(17)14-23(33)32-39(30,35)24-15-31-25(38-24)26(3,4)34/h9-13,15,34H,5-8,14H2,1-4H3,(H2,30,32,33,35).

What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide?

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide has a molecular weight of 579.69 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-dipropylphenyl]acetamide is sourced from PubChem (CID 146613810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).