2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide

C32H26N6O5S — CID 57396495

IUPAC2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H26N6O5S/c39-30(33-23-9-7-13-27(17-23)43-25-10-2-1-3-11-25)19-37-18-24(35-36-37)21-42-26-12-6-8-22(16-26)34-31(40)20-38-32(41)28-14-4-5-15-29(28)44-38/h1-18H,19-21H2,(H,33,39)(H,34,40)
InChIKeyGJRHNTPSSKVQMI-UHFFFAOYSA-N
MW606.66 g/mol
LogP5.30
Rot. Bonds11

About 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide

2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide (PubChem CID 57396495) has the molecular formula C32H26N6O5S and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide
PubChem CID57396495
Molecular FormulaC32H26N6O5S
Molecular Weight606.66 g/mol
Exact Mass606.17
IUPAC Name2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H26N6O5S/c39-30(33-23-9-7-13-27(17-23)43-25-10-2-1-3-11-25)19-37-18-24(35-36-37)21-42-26-12-6-8-22(16-26)34-31(40)20-38-32(41)28-14-4-5-15-29(28)44-38/h1-18H,19-21H2,(H,33,39)(H,34,40)
InChIKeyGJRHNTPSSKVQMI-UHFFFAOYSA-N
XLogP5.30
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide (CID 57396495) is 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide is O=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide?
The InChIKey is GJRHNTPSSKVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O5S/c39-30(33-23-9-7-13-27(17-23)43-25-10-2-1-3-11-25)19-37-18-24(35-36-37)21-42-26-12-6-8-22(16-26)34-31(40)20-38-32(41)28-14-4-5-15-29(28)44-38/h1-18H,19-21H2,(H,33,39)(H,34,40).
What are the key properties of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide?
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide has a molecular weight of 606.66 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide is sourced from PubChem (CID 57396495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).