ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C21H28N4O3S — CID 8544872

IUPACethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H28N4O3S/c1-2-28-21(27)24-12-10-23(11-13-24)15-19(26)25-9-5-6-16(14-25)20-22-17-7-3-4-8-18(17)29-20/h3-4,7-8,16H,2,5-6,9-15H2,1H3/t16-/m1/s1
InChIKeyIVNHBUQDCLKTSH-MRXNPFEDSA-N
MW416.55 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 8544872) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID8544872
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Nameethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1
InChIInChI=1S/C21H28N4O3S/c1-2-28-21(27)24-12-10-23(11-13-24)15-19(26)25-9-5-6-16(14-25)20-22-17-7-3-4-8-18(17)29-20/h3-4,7-8,16H,2,5-6,9-15H2,1H3/t16-/m1/s1
InChIKeyIVNHBUQDCLKTSH-MRXNPFEDSA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544871
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8616526
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 45354933
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 8544872) is ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1.
What is the InChIKey of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is IVNHBUQDCLKTSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-28-21(27)24-12-10-23(11-13-24)15-19(26)25-9-5-6-16(14-25)20-22-17-7-3-4-8-18(17)29-20/h3-4,7-8,16H,2,5-6,9-15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 8544872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).