1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate

C19H22N2O3S — CID 59291573

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
SMILESCOc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-15-4-2-14(3-5-15)18-16(8-11-25-18)20-19(22)24-17-12-21-9-6-13(17)7-10-21/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3,(H,20,22)
InChIKeyCIQIUGFLQXDAKF-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.07
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate (PubChem CID 59291573) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
PubChem CID59291573
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate
SMILESCOc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)cc1
InChIInChI=1S/C19H22N2O3S/c1-23-15-4-2-14(3-5-15)18-16(8-11-25-18)20-19(22)24-17-12-21-9-6-13(17)7-10-21/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3,(H,20,22)
InChIKeyCIQIUGFLQXDAKF-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate (CID 59291573) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate is COc1ccc(-c2sccc2NC(=O)OC2CN3CCC2CC3)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate?
The InChIKey is CIQIUGFLQXDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-23-15-4-2-14(3-5-15)18-16(8-11-25-18)20-19(22)24-17-12-21-9-6-13(17)7-10-21/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3,(H,20,22).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate has a molecular weight of 358.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)thiophen-3-yl]carbamate is sourced from PubChem (CID 59291573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).