N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide

C30H36ClN3O2S — CID 91588997

IUPACN-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccsc2)CC1
InChIInChI=1S/C30H36ClN3O2S/c1-2-33-17-13-30(14-18-33,24-12-19-37-22-24)29(35)32-25-10-15-34(16-11-25)21-23-6-5-7-26(20-23)36-28-9-4-3-8-27(28)31/h3-9,12,19-20,22,25H,2,10-11,13-18,21H2,1H3,(H,32,35)
InChIKeyATISYFRXIAUQOW-UHFFFAOYSA-N
MW538.16 g/mol
LogP6.33
Rot. Bonds8

About N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide

N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide (PubChem CID 91588997) has the molecular formula C30H36ClN3O2S and a molecular weight of 538.16 g/mol. Its IUPAC name is N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide
PubChem CID91588997
Molecular FormulaC30H36ClN3O2S
Molecular Weight538.16 g/mol
Exact Mass537.22
IUPAC NameN-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide
SMILESCCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccsc2)CC1
InChIInChI=1S/C30H36ClN3O2S/c1-2-33-17-13-30(14-18-33,24-12-19-37-22-24)29(35)32-25-10-15-34(16-11-25)21-23-6-5-7-26(20-23)36-28-9-4-3-8-27(28)31/h3-9,12,19-20,22,25H,2,10-11,13-18,21H2,1H3,(H,32,35)
InChIKeyATISYFRXIAUQOW-UHFFFAOYSA-N
XLogP6.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.16
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[1-[[3-(2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 90990967
1-(2,4-dichlorophenyl)-N-[1-[[3-(2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 91229708
1-(3-chlorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55945200
4-(2-amino-2-oxoethyl)-1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 91500077
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770
1-(3-bromophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55745166
1-amino-N-(1-benzylpiperidin-4-yl)cyclopropane-1-carboxamide;dihydrochloride
CID 119827542
2-(2-chloro-5-methylphenoxy)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 55946356
1-(3-bromophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55957750
2-(3,4-dichlorophenyl)-N-(1-ethylpiperidin-4-yl)acetamide
CID 17173850
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 55979347
2-chloro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800875

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide (CID 91588997) is N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide is CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccsc2)CC1.
What is the InChIKey of N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide?
The InChIKey is ATISYFRXIAUQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2S/c1-2-33-17-13-30(14-18-33,24-12-19-37-22-24)29(35)32-25-10-15-34(16-11-25)21-23-6-5-7-26(20-23)36-28-9-4-3-8-27(28)31/h3-9,12,19-20,22,25H,2,10-11,13-18,21H2,1H3,(H,32,35).
What are the key properties of N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide?
N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide has a molecular weight of 538.16 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(2-chlorophenoxy)phenyl]methyl]piperidin-4-yl]-1-ethyl-4-thiophen-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 91588997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).