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

C27H38N2O4S — CID 66811358

IUPAC[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccsc1)OC1CCN(CCCCCCCCC2OCCO2)CC1
InChIInChI=1S/C27H38N2O4S/c30-27(28-25-10-7-6-9-24(25)22-14-20-34-21-22)33-23-12-16-29(17-13-23)15-8-4-2-1-3-5-11-26-31-18-19-32-26/h6-7,9-10,14,20-21,23,26H,1-5,8,11-13,15-19H2,(H,28,30)
InChIKeyCAJCSWIAHPHQRQ-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-3-ylphenyl)carbamate

[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate (PubChem CID 66811358) 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-3-ylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
PubChem CID66811358
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-3-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccsc1)OC1CCN(CCCCCCCCC2OCCO2)CC1
InChIInChI=1S/C27H38N2O4S/c30-27(28-25-10-7-6-9-24(25)22-14-20-34-21-22)33-23-12-16-29(17-13-23)15-8-4-2-1-3-5-11-26-31-18-19-32-26/h6-7,9-10,14,20-21,23,26H,1-5,8,11-13,15-19H2,(H,28,30)
InChIKeyCAJCSWIAHPHQRQ-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-2-ylphenyl)carbamate
CID 66811109
methyl 2-[4-[4-[4-[(2-thiophen-3-ylphenyl)carbamoyloxy]piperidin-1-yl]butyl]phenyl]acetate
CID 91290302
[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-[3-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate
CID 66811022
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160

Frequently Asked Questions

What is the IUPAC name of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The IUPAC name of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate (CID 66811358) is [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate.
What is the SMILES notation for [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The canonical SMILES for [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate is O=C(Nc1ccccc1-c1ccsc1)OC1CCN(CCCCCCCCC2OCCO2)CC1.
What is the InChIKey of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
The InChIKey is CAJCSWIAHPHQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c30-27(28-25-10-7-6-9-24(25)22-14-20-34-21-22)33-23-12-16-29(17-13-23)15-8-4-2-1-3-5-11-26-31-18-19-32-26/h6-7,9-10,14,20-21,23,26H,1-5,8,11-13,15-19H2,(H,28,30).
What are the key properties of [1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-ylphenyl)carbamate?
[1-[8-(1,3-dioxolan-2-yl)octyl]piperidin-4-yl] N-(2-thiophen-3-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-3-ylphenyl)carbamate is sourced from PubChem (CID 66811358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).