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

C22H29N3O3S — CID 8560477

IUPACethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyUPTUFVQRAOFVQX-QGZVFWFLSA-N
MW415.56 g/mol
LogP3.28
Rot. Bonds5

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

ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8560477) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8560477
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/t17-/m1/s1
InChIKeyUPTUFVQRAOFVQX-QGZVFWFLSA-N
XLogP3.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8560490
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9388934
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8653046
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 9108584
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 8560477) is ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is UPTUFVQRAOFVQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8560477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).