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

C25H32N2O3S — CID 3933681

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(NC(=O)COC(=O)CCCc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O3S/c1-16(25-12-17-9-18(13-25)11-19(10-17)14-25)26-22(28)15-30-24(29)8-4-7-23-27-20-5-2-3-6-21(20)31-23/h2-3,5-6,16-19H,4,7-15H2,1H3,(H,26,28)
InChIKeyKECORSVFEOFXKK-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.88
Rot. Bonds8

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

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 3933681) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID3933681
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESCC(NC(=O)COC(=O)CCCc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O3S/c1-16(25-12-17-9-18(13-25)11-19(10-17)14-25)26-22(28)15-30-24(29)8-4-7-23-27-20-5-2-3-6-21(20)31-23/h2-3,5-6,16-19H,4,7-15H2,1H3,(H,26,28)
InChIKeyKECORSVFEOFXKK-UHFFFAOYSA-N
XLogP4.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8802149
[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-(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-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 3933681) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is CC(NC(=O)COC(=O)CCCc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is KECORSVFEOFXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-16(25-12-17-9-18(13-25)11-19(10-17)14-25)26-22(28)15-30-24(29)8-4-7-23-27-20-5-2-3-6-21(20)31-23/h2-3,5-6,16-19H,4,7-15H2,1H3,(H,26,28).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 440.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 3933681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).