[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C23H26N2O3S — CID 7895826

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-17-11-13-18(14-12-17)16(2)24-21(26)15-28-23(27)10-6-9-22-25-19-7-4-5-8-20(19)29-22/h4-5,7-8,11-14,16H,3,6,9-10,15H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeySKXCONALNSYHNB-INIZCTEOSA-N
MW410.54 g/mol
LogP4.60
Rot. Bonds9

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895826) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895826
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O3S/c1-3-17-11-13-18(14-12-17)16(2)24-21(26)15-28-23(27)10-6-9-22-25-19-7-4-5-8-20(19)29-22/h4-5,7-8,11-14,16H,3,6,9-10,15H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeySKXCONALNSYHNB-INIZCTEOSA-N
XLogP4.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 42902403
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847041
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
[2-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846923
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895826) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CCc1ccc([C@H](C)NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is SKXCONALNSYHNB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-17-11-13-18(14-12-17)16(2)24-21(26)15-28-23(27)10-6-9-22-25-19-7-4-5-8-20(19)29-22/h4-5,7-8,11-14,16H,3,6,9-10,15H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 410.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).