N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide

C26H29N3O4 — CID 110077968

IUPACN-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
SMILESCc1ncoc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C26H29N3O4/c1-19-25(32-18-27-19)26(31)29-14-13-23(33-22-11-7-4-8-12-22)21(17-29)15-24(30)28(2)16-20-9-5-3-6-10-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyYNTSCHKWDPAIHQ-GMAHTHKFSA-N
MW447.54 g/mol
LogP3.94
Rot. Bonds7

About N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide

N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide (PubChem CID 110077968) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
PubChem CID110077968
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
SMILESCc1ncoc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C26H29N3O4/c1-19-25(32-18-27-19)26(31)29-14-13-23(33-22-11-7-4-8-12-22)21(17-29)15-24(30)28(2)16-20-9-5-3-6-10-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyYNTSCHKWDPAIHQ-GMAHTHKFSA-N
XLogP3.94
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110077983
N-benzyl-2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079418
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078496
N-benzyl-N-methyl-2-[(3S,4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-phenoxypiperidin-3-yl]acetamide
CID 110078014
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110077912
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
CID 110078019
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110077931
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1H-indole-2-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110078473
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide (CID 110077968) is N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide is Cc1ncoc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide?
The InChIKey is YNTSCHKWDPAIHQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-19-25(32-18-27-19)26(31)29-14-13-23(33-22-11-7-4-8-12-22)21(17-29)15-24(30)28(2)16-20-9-5-3-6-10-20/h3-12,18,21,23H,13-17H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide?
N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide is sourced from PubChem (CID 110077968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).