methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate

C29H34N2O4S — CID 91290302

IUPACmethyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34N2O4S/c1-34-28(32)20-23-11-9-22(10-12-23)6-4-5-16-31-17-13-25(14-18-31)35-29(33)30-27-8-3-2-7-26(27)24-15-19-36-21-24/h2-3,7-12,15,19,21,25H,4-6,13-14,16-18,20H2,1H3,(H,30,33)
InChIKeyJPXREXWOBHRZEF-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.17
Rot. Bonds10

About methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate

methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate (PubChem CID 91290302) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
PubChem CID91290302
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Namemethyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)cc1
InChIInChI=1S/C29H34N2O4S/c1-34-28(32)20-23-11-9-22(10-12-23)6-4-5-16-31-17-13-25(14-18-31)35-29(33)30-27-8-3-2-7-26(27)24-15-19-36-21-24/h2-3,7-12,15,19,21,25H,4-6,13-14,16-18,20H2,1H3,(H,30,33)
InChIKeyJPXREXWOBHRZEF-UHFFFAOYSA-N
XLogP6.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811358
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
methyl 2-[4-[[2-oxo-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]butyl]amino]phenyl]acetate
CID 66781823
[1-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811022
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
CID 20625017
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate (CID 91290302) is methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate is COC(=O)Cc1ccc(CCCCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate?
The InChIKey is JPXREXWOBHRZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-34-28(32)20-23-11-9-22(10-12-23)6-4-5-16-31-17-13-25(14-18-31)35-29(33)30-27-8-3-2-7-26(27)24-15-19-36-21-24/h2-3,7-12,15,19,21,25H,4-6,13-14,16-18,20H2,1H3,(H,30,33).
What are the key properties of methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate?
methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate has a molecular weight of 506.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate is sourced from PubChem (CID 91290302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).