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

C23H24N2O4S — CID 40933134

IUPACethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H24N2O4S/c1-2-28-23(27)17-6-5-13-25(14-17)21(26)15-29-18-11-9-16(10-12-18)22-24-19-7-3-4-8-20(19)30-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3/t17-/m1/s1
InChIKeyPNSBOUVPDWLWGZ-QGZVFWFLSA-N
MW424.52 g/mol
LogP4.14
Rot. Bonds6

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

ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate (PubChem CID 40933134) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate
PubChem CID40933134
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Nameethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H24N2O4S/c1-2-28-23(27)17-6-5-13-25(14-17)21(26)15-29-18-11-9-16(10-12-18)22-24-19-7-3-4-8-20(19)30-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3/t17-/m1/s1
InChIKeyPNSBOUVPDWLWGZ-QGZVFWFLSA-N
XLogP4.14
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-3-carboxylate
CID 25163543
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
CID 112810584
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-(4-methoxyphenoxy)ethanone
CID 8587379
ethyl (3R)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]piperidine-3-carboxylate
CID 51969368
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
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-bromophenoxy)ethanone
CID 42907224
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate (CID 40933134) is ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate?
The InChIKey is PNSBOUVPDWLWGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-28-23(27)17-6-5-13-25(14-17)21(26)15-29-18-11-9-16(10-12-18)22-24-19-7-3-4-8-20(19)30-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.14, 6 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)phenoxy]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 40933134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).