2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone

C22H21N5O5S — CID 137434996

IUPAC2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cccc2sc(Nc3nnc(-c4ccc(OCC(=O)N5CCOCC5)cc4)o3)nc12
InChIInChI=1S/C22H21N5O5S/c1-29-16-3-2-4-17-19(16)23-22(33-17)24-21-26-25-20(32-21)14-5-7-15(8-6-14)31-13-18(28)27-9-11-30-12-10-27/h2-8H,9-13H2,1H3,(H,23,24,26)
InChIKeyDBLVFCBYXPBZCW-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.34
Rot. Bonds7

About 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 137434996) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID137434996
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cccc2sc(Nc3nnc(-c4ccc(OCC(=O)N5CCOCC5)cc4)o3)nc12
InChIInChI=1S/C22H21N5O5S/c1-29-16-3-2-4-17-19(16)23-22(33-17)24-21-26-25-20(32-21)14-5-7-15(8-6-14)31-13-18(28)27-9-11-30-12-10-27/h2-8H,9-13H2,1H3,(H,23,24,26)
InChIKeyDBLVFCBYXPBZCW-UHFFFAOYSA-N
XLogP3.34
TPSA111.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 137435087
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
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 73387508
2-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]-1-morpholin-4-ylethanone
CID 28856770
5-(3,5-dimethoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 8545174
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-morpholin-4-ylpropan-1-one
CID 110335021
1-morpholin-4-yl-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanone
CID 46266743
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 19214374
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 3242011
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 43968759

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]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone (CID 137434996) is 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone is COc1cccc2sc(Nc3nnc(-c4ccc(OCC(=O)N5CCOCC5)cc4)o3)nc12.
What is the InChIKey of 2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is DBLVFCBYXPBZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-29-16-3-2-4-17-19(16)23-22(33-17)24-21-26-25-20(32-21)14-5-7-15(8-6-14)31-13-18(28)27-9-11-30-12-10-27/h2-8H,9-13H2,1H3,(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]-1-morpholin-4-ylethanone?
2-[4-[5-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 467.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 137434996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).