N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide

C25H34FN3O5S — CID 68536865

About N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68536865) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68536865
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1ccc(O)c(F)c1)C(O)CNC1CS(=O)(=O)Nc2ccc(CC(C)(C)C)cc21
• InChI: InChI=1S/C25H34FN3O5S/c1-15(30)28-21(11-16-6-8-23(31)19(26)10-16)24(32)13-27-22-14-35(33,34)29-20-7-5-17(9-18(20)22)12-25(2,3)4/h5-10,21-22,24,27,29,31-32H,11-14H2,1-4H3,(H,28,30)
• InChIKey: MKJJFVKXKUTKKA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide (CID 68536865) is N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1ccc(O)c(F)c1)C(O)CNC1CS(=O)(=O)Nc2ccc(CC(C)(C)C)cc21.

What is the InChIKey of N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is MKJJFVKXKUTKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-15(30)28-21(11-16-6-8-23(31)19(26)10-16)24(32)13-27-22-14-35(33,34)29-20-7-5-17(9-18(20)22)12-25(2,3)4/h5-10,21-22,24,27,29,31-32H,11-14H2,1-4H3,(H,28,30).

What are the key properties of N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 507.63 g/mol, XLogP of 2.61, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,2-dimethylpropyl)-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-4-yl]amino]-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).