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

C21H29N4O3S+ — CID 8544871

IUPACethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](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/p+1/t16-/m1/s1
InChIKeyIVNHBUQDCLKTSH-MRXNPFEDSA-O
MW417.56 g/mol
LogP1.36
Rot. Bonds4

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

ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8544871) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8544871
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Nameethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](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/p+1/t16-/m1/s1
InChIKeyIVNHBUQDCLKTSH-MRXNPFEDSA-O
XLogP1.36
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
1-(azepan-1-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone
CID 7435572
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8560490
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199772
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8544871) is ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](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]piperazin-4-ium-1-carboxylate?
The InChIKey is IVNHBUQDCLKTSH-MRXNPFEDSA-O. 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/p+1/t16-/m1/s1.
What are the key properties of ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 417.56 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8544871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).