[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C16H20N2O3S — CID 2498981

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(C)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-11(2)17-14(19)10-21-16(20)9-5-8-15-18-12-6-3-4-7-13(12)22-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)
InChIKeyMSBVIZPGTFUSPO-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.69
Rot. Bonds7

About [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 2498981) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID2498981
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(C)NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c1-11(2)17-14(19)10-21-16(20)9-5-8-15-18-12-6-3-4-7-13(12)22-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)
InChIKeyMSBVIZPGTFUSPO-UHFFFAOYSA-N
XLogP2.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895826
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 42902403
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
[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-(butan-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3549081
[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
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 51157146
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 2498981) is [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(C)NC(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is MSBVIZPGTFUSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(2)17-14(19)10-21-16(20)9-5-8-15-18-12-6-3-4-7-13(12)22-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 320.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 2498981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).