N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide

C31H33ClN2O2S — CID 23512959

IUPACN-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(Cc3csc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C31H33ClN2O2S/c1-22-3-5-24(6-4-22)19-34(31(35)17-23-7-10-28(36-2)11-8-23)27-13-15-33(16-14-27)20-25-21-37-30-12-9-26(32)18-29(25)30/h3-12,18,21,27H,13-17,19-20H2,1-2H3
InChIKeyYTEQQOOYLOKQBV-UHFFFAOYSA-N
MW533.14 g/mol
LogP7.11
Rot. Bonds8

About N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide

N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 23512959) has the molecular formula C31H33ClN2O2S and a molecular weight of 533.14 g/mol. Its IUPAC name is N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID23512959
Molecular FormulaC31H33ClN2O2S
Molecular Weight533.14 g/mol
Exact Mass532.20
IUPAC NameN-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(Cc3csc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C31H33ClN2O2S/c1-22-3-5-24(6-4-22)19-34(31(35)17-23-7-10-28(36-2)11-8-23)27-13-15-33(16-14-27)20-25-21-37-30-12-9-26(32)18-29(25)30/h3-12,18,21,27H,13-17,19-20H2,1-2H3
InChIKeyYTEQQOOYLOKQBV-UHFFFAOYSA-N
XLogP7.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 10141641
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-N-[1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidin-4-yl]acetamide
CID 10139738
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 23512961
N-[(2,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)-N-piperidin-4-ylacetamide
CID 10223070
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-(1-propan-2-ylpiperidin-2-yl)acetamide
CID 91198671
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 100687495
N-(4-methoxyphenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanamide
CID 42853290
2-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)acetamide
CID 42853361
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 31425201
methyl 4-[[[2-(4-methylphenyl)acetyl]-(1-methylpiperidin-4-yl)amino]methyl]benzoate
CID 69013818
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
N-(1-benzylpiperidin-4-yl)-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanethioamide
CID 22643457

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide (CID 23512959) is N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(Cc3csc4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YTEQQOOYLOKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O2S/c1-22-3-5-24(6-4-22)19-34(31(35)17-23-7-10-28(36-2)11-8-23)27-13-15-33(16-14-27)20-25-21-37-30-12-9-26(32)18-29(25)30/h3-12,18,21,27H,13-17,19-20H2,1-2H3.
What are the key properties of N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide?
N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 533.14 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 23512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).