[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate

C27H38N2O4S — CID 66811109

IUPAC[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1cccs1)OC1CCN(CCCCCCCCC2OCCO2)CC1
InChIInChI=1S/C27H38N2O4S/c30-27(28-24-11-7-6-10-23(24)25-12-9-21-34-25)33-22-14-17-29(18-15-22)16-8-4-2-1-3-5-13-26-31-19-20-32-26/h6-7,9-12,21-22,26H,1-5,8,13-20H2,(H,28,30)
InChIKeyMVLJGCVLASKPCH-UHFFFAOYSA-N
MW486.68 g/mol
LogP6.53
Rot. Bonds12

About [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate

[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate (PubChem CID 66811109) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate
PubChem CID66811109
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1cccs1)OC1CCN(CCCCCCCCC2OCCO2)CC1
InChIInChI=1S/C27H38N2O4S/c30-27(28-24-11-7-6-10-23(24)25-12-9-21-34-25)33-22-14-17-29(18-15-22)16-8-4-2-1-3-5-13-26-31-19-20-32-26/h6-7,9-12,21-22,26H,1-5,8,13-20H2,(H,28,30)
InChIKeyMVLJGCVLASKPCH-UHFFFAOYSA-N
XLogP6.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 56.53
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
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[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
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate
CID 59707180
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129

Frequently Asked Questions

What is the IUPAC name of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate?
The IUPAC name of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate (CID 66811109) is [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate.
What is the SMILES notation for [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate?
The canonical SMILES for [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate is O=C(Nc1ccccc1-c1cccs1)OC1CCN(CCCCCCCCC2OCCO2)CC1.
What is the InChIKey of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate?
The InChIKey is MVLJGCVLASKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c30-27(28-24-11-7-6-10-23(24)25-12-9-21-34-25)33-22-14-17-29(18-15-22)16-8-4-2-1-3-5-13-26-31-19-20-32-26/h6-7,9-12,21-22,26H,1-5,8,13-20H2,(H,28,30).
What are the key properties of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate?
[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate has a molecular weight of 486.68 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 66811109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).