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

C23H24N2O3S — CID 7895848

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H24N2O3S/c26-21(24-18-11-5-8-16-7-1-2-9-17(16)18)15-28-23(27)14-6-13-22-25-19-10-3-4-12-20(19)29-22/h1-4,7,9-10,12,18H,5-6,8,11,13-15H2,(H,24,26)/t18-/m1/s1
InChIKeyJIMRLJMNXIAELK-GOSISDBHSA-N
MW408.52 g/mol
LogP4.36
Rot. Bonds7

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

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 7895848) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID7895848
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H24N2O3S/c26-21(24-18-11-5-8-16-7-1-2-9-17(16)18)15-28-23(27)14-6-13-22-25-19-10-3-4-12-20(19)29-22/h1-4,7,9-10,12,18H,5-6,8,11,13-15H2,(H,24,26)/t18-/m1/s1
InChIKeyJIMRLJMNXIAELK-GOSISDBHSA-N
XLogP4.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782885
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-phenoxybutanoate
CID 7185712
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9391023
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 4877490
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906283
[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
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 7895848) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(COC(=O)CCCc1nc2ccccc2s1)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is JIMRLJMNXIAELK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-21(24-18-11-5-8-16-7-1-2-9-17(16)18)15-28-23(27)14-6-13-22-25-19-10-3-4-12-20(19)29-22/h1-4,7,9-10,12,18H,5-6,8,11,13-15H2,(H,24,26)/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 408.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 7895848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).