N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide

C28H31ClN2O3S — CID 124999550

IUPACN-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C28H31ClN2O3S/c1-30(19-22-7-3-2-4-8-22)27(33)18-28(21-34-24-12-10-23(29)11-13-24)14-6-15-31(20-28)26(32)17-25-9-5-16-35-25/h2-5,7-13,16H,6,14-15,17-21H2,1H3/t28-/m1/s1
InChIKeyRPNTZTIQZJKZNO-MUUNZHRXSA-N
MW511.09 g/mol
LogP5.68
Rot. Bonds9

About N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 124999550) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide
PubChem CID124999550
Molecular FormulaC28H31ClN2O3S
Molecular Weight511.09 g/mol
Exact Mass510.17
IUPAC NameN-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C28H31ClN2O3S/c1-30(19-22-7-3-2-4-8-22)27(33)18-28(21-34-24-12-10-23(29)11-13-24)14-6-15-31(20-28)26(32)17-25-9-5-16-35-25/h2-5,7-13,16H,6,14-15,17-21H2,1H3/t28-/m1/s1
InChIKeyRPNTZTIQZJKZNO-MUUNZHRXSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide with MolForge

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Related Compounds

1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 124949193
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080935
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110080938
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-N-methylacetamide
CID 124971784
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]-N-methylacetamide
CID 110080931
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110079068
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124969636
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124965551
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 110080965
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide (CID 124999550) is N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1.
What is the InChIKey of N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide?
The InChIKey is RPNTZTIQZJKZNO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-30(19-22-7-3-2-4-8-22)27(33)18-28(21-34-24-12-10-23(29)11-13-24)14-6-15-31(20-28)26(32)17-25-9-5-16-35-25/h2-5,7-13,16H,6,14-15,17-21H2,1H3/t28-/m1/s1.
What are the key properties of N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 511.09 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-thiophen-2-ylacetyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124999550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).