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

C19H22N4O3S — CID 7896128

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C19H22N4O3S/c1-13(2)23-16(10-11-20-23)22-17(24)12-26-19(25)9-5-8-18-21-14-6-3-4-7-15(14)27-18/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGHIOQZCMBZCIOQ-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.58
Rot. Bonds8

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

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7896128) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7896128
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C19H22N4O3S/c1-13(2)23-16(10-11-20-23)22-17(24)12-26-19(25)9-5-8-18-21-14-6-3-4-7-15(14)27-18/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGHIOQZCMBZCIOQ-UHFFFAOYSA-N
XLogP3.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
5-(1,3-benzothiazol-2-yl)-N-(2-butan-2-ylpyrazol-3-yl)pentanamide
CID 134013424
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156008
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
[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-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7896128) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(C)n1nccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is GHIOQZCMBZCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13(2)23-16(10-11-20-23)22-17(24)12-26-19(25)9-5-8-18-21-14-6-3-4-7-15(14)27-18/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 386.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7896128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).