ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate

C19H21F3N2O4S — CID 112810584

IUPACethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)C1
InChIInChI=1S/C19H21F3N2O4S/c1-2-28-16(26)12-6-5-9-24(11-12)15(25)10-18(27,19(20,21)22)17-23-13-7-3-4-8-14(13)29-17/h3-4,7-8,12,27H,2,5-6,9-11H2,1H3
InChIKeyKRFUWYJUZDDOHK-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.24
Rot. Bonds5

About ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate

ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate (PubChem CID 112810584) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
PubChem CID112810584
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Nameethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)C1
InChIInChI=1S/C19H21F3N2O4S/c1-2-28-16(26)12-6-5-9-24(11-12)15(25)10-18(27,19(20,21)22)17-23-13-7-3-4-8-14(13)29-17/h3-4,7-8,12,27H,2,5-6,9-11H2,1H3
InChIKeyKRFUWYJUZDDOHK-UHFFFAOYSA-N
XLogP3.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]acetyl]piperidine-3-carboxylate
CID 40933134
3-(1,3-benzothiazol-2-yl)-1-(4-cyclopentylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 112815526
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323
2-[[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]-cyclopropylamino]acetic acid
CID 120517678
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
1,3-benzothiazol-2-ylmethyl 1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 55623363
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate (CID 112810584) is ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)C1.
What is the InChIKey of ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate?
The InChIKey is KRFUWYJUZDDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-2-28-16(26)12-6-5-9-24(11-12)15(25)10-18(27,19(20,21)22)17-23-13-7-3-4-8-14(13)29-17/h3-4,7-8,12,27H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 112810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).