2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide

C21H21N5O5S — CID 137435087

IUPAC2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1
InChIInChI=1S/C21H21N5O5S/c1-28-11-10-22-17(27)12-30-14-8-6-13(7-9-14)19-25-26-20(31-19)24-21-23-18-15(29-2)4-3-5-16(18)32-21/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyDCZFVYRHDITXMJ-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.24
Rot. Bonds10

About 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide

2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (PubChem CID 137435087) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
PubChem CID137435087
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1
InChIInChI=1S/C21H21N5O5S/c1-28-11-10-22-17(27)12-30-14-8-6-13(7-9-14)19-25-26-20(31-19)24-21-23-18-15(29-2)4-3-5-16(18)32-21/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyDCZFVYRHDITXMJ-UHFFFAOYSA-N
XLogP3.24
TPSA120.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]acetamide
CID 137424728
N-[2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]ethyl]benzamide
CID 137425209
2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 137434996
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 73387508
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 8545174
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 3242011
2-(4-chloro-3-methylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217431
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 43968759
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218417

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide (CID 137435087) is 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1.
What is the InChIKey of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is DCZFVYRHDITXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-28-11-10-22-17(27)12-30-14-8-6-13(7-9-14)19-25-26-20(31-19)24-21-23-18-15(29-2)4-3-5-16(18)32-21/h3-9H,10-12H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide?
2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 455.50 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 137435087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).