[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate

C21H21FN2O4S — CID 8637037

IUPAC[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20-23-17-6-4-5-7-18(17)29-20)24(3)19(25)12-27-21(26)14(2)28-16-10-8-15(22)9-11-16/h4-11,13-14H,12H2,1-3H3/t13-,14-/m1/s1
InChIKeyVSQWIMKTNZYPNJ-ZIAGYGMSSA-N
MW416.47 g/mol
LogP3.97
Rot. Bonds7

About [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate (PubChem CID 8637037) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
PubChem CID8637037
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20-23-17-6-4-5-7-18(17)29-20)24(3)19(25)12-27-21(26)14(2)28-16-10-8-15(22)9-11-16/h4-11,13-14H,12H2,1-3H3/t13-,14-/m1/s1
InChIKeyVSQWIMKTNZYPNJ-ZIAGYGMSSA-N
XLogP3.97
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-methylacetamide
CID 9133988
2-(2-acetamidophenoxy)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 9416452
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-propoxyphenoxy)acetamide
CID 9468803
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate (CID 8637037) is [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate is C[C@H](c1nc2ccccc2s1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(F)cc1.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
The InChIKey is VSQWIMKTNZYPNJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13(20-23-17-6-4-5-7-18(17)29-20)24(3)19(25)12-27-21(26)14(2)28-16-10-8-15(22)9-11-16/h4-11,13-14H,12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate?
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate has a molecular weight of 416.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 8637037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).