(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide

C21H27ClN4O4 — CID 42215343

IUPAC(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOCCc1noc(CN(C)C(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C21H27ClN4O4/c1-25(14-19-23-18(24-30-19)10-12-29-2)21(28)16-5-8-20(27)26(13-16)11-9-15-3-6-17(22)7-4-15/h3-4,6-7,16H,5,8-14H2,1-2H3/t16-/m0/s1
InChIKeyBUNNHXNDAQXKTB-INIZCTEOSA-N
MW434.92 g/mol
LogP2.35
Rot. Bonds9

About (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide (PubChem CID 42215343) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
PubChem CID42215343
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
SMILESCOCCc1noc(CN(C)C(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C21H27ClN4O4/c1-25(14-19-23-18(24-30-19)10-12-29-2)21(28)16-5-8-20(27)26(13-16)11-9-15-3-6-17(22)7-4-15/h3-4,6-7,16H,5,8-14H2,1-2H3/t16-/m0/s1
InChIKeyBUNNHXNDAQXKTB-INIZCTEOSA-N
XLogP2.35
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 95188778
(3S)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 42393163
(3S)-1-[(4-chlorophenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 42362724
(3S)-1-(cyclohexylmethyl)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
CID 97122705
(3S)-1-[(4-chlorophenyl)methyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 42244089
N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 91659747
(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 25370090
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
CID 118779355
(4S)-6-methoxy-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97132873
5-(4-fluorophenyl)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrazolidine-3-carboxamide
CID 78086018
1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 24817059
N-[2-(4-chlorophenyl)ethyl]-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182532

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide (CID 42215343) is (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide is COCCc1noc(CN(C)C(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)n1.
What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
The InChIKey is BUNNHXNDAQXKTB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-25(14-19-23-18(24-30-19)10-12-29-2)21(28)16-5-8-20(27)26(13-16)11-9-15-3-6-17(22)7-4-15/h3-4,6-7,16H,5,8-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide?
(3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide has a molecular weight of 434.92 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chlorophenyl)ethyl]-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 42215343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).