(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

C21H26FN3O2S — CID 25371045

IUPAC(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ncsc1CCCNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C21H26FN3O2S/c1-15-19(28-14-24-15)6-3-10-23-21(27)17-7-8-20(26)25(13-17)11-9-16-4-2-5-18(22)12-16/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyAQHFMIQVJBQMHO-KRWDZBQOSA-N
MW403.52 g/mol
LogP3.12
Rot. Bonds8

About (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide (PubChem CID 25371045) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
PubChem CID25371045
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
SMILESCc1ncsc1CCCNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C21H26FN3O2S/c1-15-19(28-14-24-15)6-3-10-23-21(27)17-7-8-20(26)25(13-17)11-9-16-4-2-5-18(22)12-16/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyAQHFMIQVJBQMHO-KRWDZBQOSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(3-pyridin-3-ylpropyl)piperidine-3-carboxamide
CID 42521558
(3S)-N-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25485620
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 45242880
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 24791193
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
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 42516631
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 56704546
(3R)-1-[2-(3-fluorophenyl)ethyl]-N-(3-imidazol-1-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 42511476
(3R)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 29256977
(3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyrazol-1-ylethyl)piperidine-3-carboxamide
CID 42528216
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 24818961

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide (CID 25371045) is (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide is Cc1ncsc1CCCNC(=O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)C1.
What is the InChIKey of (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is AQHFMIQVJBQMHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-15-19(28-14-24-15)6-3-10-23-21(27)17-7-8-20(26)25(13-17)11-9-16-4-2-5-18(22)12-16/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide?
(3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 25371045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).