(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

C21H26FN3O2S — CID 42516631

IUPAC(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESCCc1csc(CCNC(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)n1
InChIInChI=1S/C21H26FN3O2S/c1-2-18-14-28-19(24-18)8-10-23-21(27)16-6-7-20(26)25(13-16)11-9-15-4-3-5-17(22)12-15/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyGBTCGOQWGKTOJO-INIZCTEOSA-N
MW403.52 g/mol
LogP2.98
Rot. Bonds8

About (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide (PubChem CID 42516631) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
PubChem CID42516631
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
SMILESCCc1csc(CCNC(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)n1
InChIInChI=1S/C21H26FN3O2S/c1-2-18-14-28-19(24-18)8-10-23-21(27)16-6-7-20(26)25(13-16)11-9-15-4-3-5-17(22)12-15/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyGBTCGOQWGKTOJO-INIZCTEOSA-N
XLogP2.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 45242880
(3S)-N-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25485620
(3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrazol-1-ylethyl)piperidine-3-carboxamide
CID 42528216
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25395779
(3R)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 25395775
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 24818961
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 45197099
ethyl 3-[[(3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]amino]propanoate
CID 26410547
N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 45169229
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 56704546
(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 25371045
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide (CID 42516631) is (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide is CCc1csc(CCNC(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)n1.
What is the InChIKey of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is GBTCGOQWGKTOJO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-2-18-14-28-19(24-18)8-10-23-21(27)16-6-7-20(26)25(13-16)11-9-15-4-3-5-17(22)12-15/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide?
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 42516631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).