1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride

C18H21ClN2O2S — CID 90645348

IUPAC1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
InChIInChI=1S/C18H20N2O2S.ClH/c21-17(22-18-6-9-20(10-7-18)11-8-18)19-16-13-23-12-15(16)14-4-2-1-3-5-14;/h1-5,12-13H,6-11H2,(H,19,21);1H
InChIKeyDRMYRTXHJNCMOA-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.62
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride

1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride (PubChem CID 90645348) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride
PubChem CID90645348
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2
InChIInChI=1S/C18H20N2O2S.ClH/c21-17(22-18-6-9-20(10-7-18)11-8-18)19-16-13-23-12-15(16)14-4-2-1-3-5-14;/h1-5,12-13H,6-11H2,(H,19,21);1H
InChIKeyDRMYRTXHJNCMOA-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride (CID 90645348) is 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride is Cl.O=C(Nc1cscc1-c1ccccc1)OC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride?
The InChIKey is DRMYRTXHJNCMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S.ClH/c21-17(22-18-6-9-20(10-7-18)11-8-18)19-16-13-23-12-15(16)14-4-2-1-3-5-14;/h1-5,12-13H,6-11H2,(H,19,21);1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride?
1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl N-(4-phenylthiophen-3-yl)carbamate;hydrochloride is sourced from PubChem (CID 90645348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).