N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C20H19N5O3S — CID 57401716

IUPACN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)cc1
InChIInChI=1S/C20H19N5O3S/c1-28-16-8-6-14(7-9-16)11-24-12-15(22-23-24)10-21-19(26)13-25-20(27)17-4-2-3-5-18(17)29-25/h2-9,12H,10-11,13H2,1H3,(H,21,26)
InChIKeyBPUDGUVGZNCYKU-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.03
Rot. Bonds7

About N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 57401716) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID57401716
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)cc1
InChIInChI=1S/C20H19N5O3S/c1-28-16-8-6-14(7-9-16)11-24-12-15(22-23-24)10-21-19(26)13-25-20(27)17-4-2-3-5-18(17)29-25/h2-9,12H,10-11,13H2,1H3,(H,21,26)
InChIKeyBPUDGUVGZNCYKU-UHFFFAOYSA-N
XLogP2.03
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57391234
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 57392999
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide
CID 57393000
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 57393001
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 57393002
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 57396495
2-[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
CID 57398280
Methyl 3-[[4-[[3-[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]phenoxy]methyl]triazol-1-yl]methyl]benzoate
CID 57399942
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
CID 57396494
Methyl 3-[[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 57399935
2-[4-[[[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 57403455
1-[[1-[(4-Methoxyphenyl)methyl]triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one
CID 51361329

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 57401716) is N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is COc1ccc(Cn2cc(CNC(=O)Cn3sc4ccccc4c3=O)nn2)cc1.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is BPUDGUVGZNCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-28-16-8-6-14(7-9-16)11-24-12-15(22-23-24)10-21-19(26)13-25-20(27)17-4-2-3-5-18(17)29-25/h2-9,12H,10-11,13H2,1H3,(H,21,26).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 409.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 57401716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).