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

C32H26N6O5S — CID 57393001

IUPAC2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H26N6O5S/c39-30(33-22-13-15-26(16-14-22)43-25-8-2-1-3-9-25)19-37-18-24(35-36-37)21-42-27-10-6-7-23(17-27)34-31(40)20-38-32(41)28-11-4-5-12-29(28)44-38/h1-18H,19-21H2,(H,33,39)(H,34,40)
InChIKeyLEJYOLZEMFXBKN-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-(4-phenoxyphenyl)acetamide

2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 57393001) 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-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
PubChem CID57393001
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-(4-phenoxyphenyl)acetamide
SMILESO=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H26N6O5S/c39-30(33-22-13-15-26(16-14-22)43-25-8-2-1-3-9-25)19-37-18-24(35-36-37)21-42-27-10-6-7-23(17-27)34-31(40)20-38-32(41)28-11-4-5-12-29(28)44-38/h1-18H,19-21H2,(H,33,39)(H,34,40)
InChIKeyLEJYOLZEMFXBKN-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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Related Compounds

N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]-N-(3-nitrophenyl)acetamide
CID 171904962
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-phenylacetamide
CID 162648543
methyl 3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 56670281
2-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
CID 72725454
2-[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]-N-[4-(methanesulfonamido)-3-phenoxyphenyl]acetamide
CID 72725455
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
CID 171391927
2-[2-oxo-3-(3-phenoxyphenyl)propyl]-1,2-benzothiazol-3-one
CID 58466358
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 162665699
5-[4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 11525657
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
N-(3-phenoxyphenyl)-2-pyrazol-1-ylacetamide
CID 51272460

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-(4-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-(4-phenoxyphenyl)acetamide (CID 57393001) is 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-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-(4-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-(4-phenoxyphenyl)acetamide is O=C(Cn1cc(COc2cccc(NC(=O)Cn3sc4ccccc4c3=O)c2)nn1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is LEJYOLZEMFXBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O5S/c39-30(33-22-13-15-26(16-14-22)43-25-8-2-1-3-9-25)19-37-18-24(35-36-37)21-42-27-10-6-7-23(17-27)34-31(40)20-38-32(41)28-11-4-5-12-29(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-(4-phenoxyphenyl)acetamide?
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-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-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 57393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).