[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C20H25N3O4S — CID 7895974

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O4S/c24-17(23-20(26)21-14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-22-15-9-4-5-10-16(15)28-18/h4-5,9-10,14H,1-3,6-8,11-13H2,(H2,21,23,24,26)
InChIKeyHLDZPZPFOYCDGT-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.32
Rot. Bonds7

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895974) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895974
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H25N3O4S/c24-17(23-20(26)21-14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-22-15-9-4-5-10-16(15)28-18/h4-5,9-10,14H,1-3,6-8,11-13H2,(H2,21,23,24,26)
InChIKeyHLDZPZPFOYCDGT-UHFFFAOYSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895848
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8906725
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
N-(4-aminocyclohexyl)-4-(1,3-benzothiazol-2-yl)butanamide;dihydrochloride
CID 119478669
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795325
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895974) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is HLDZPZPFOYCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c24-17(23-20(26)21-14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-22-15-9-4-5-10-16(15)28-18/h4-5,9-10,14H,1-3,6-8,11-13H2,(H2,21,23,24,26).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 403.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).