N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide

C19H22N2O2S — CID 10291113

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cccc(CO)c2)s1
InChIInChI=1S/C19H22N2O2S/c22-12-13-2-1-3-15(10-13)17-4-5-18(24-17)19(23)20-16-11-21-8-6-14(16)7-9-21/h1-5,10,14,16,22H,6-9,11-12H2,(H,20,23)
InChIKeyTYPDWKBLNJSIHR-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.73
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide (PubChem CID 10291113) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
PubChem CID10291113
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cccc(CO)c2)s1
InChIInChI=1S/C19H22N2O2S/c22-12-13-2-1-3-15(10-13)17-4-5-18(24-17)19(23)20-16-11-21-8-6-14(16)7-9-21/h1-5,10,14,16,22H,6-9,11-12H2,(H,20,23)
InChIKeyTYPDWKBLNJSIHR-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide (CID 10291113) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2cccc(CO)c2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is TYPDWKBLNJSIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-12-13-2-1-3-15(10-13)17-4-5-18(24-17)19(23)20-16-11-21-8-6-14(16)7-9-21/h1-5,10,14,16,22H,6-9,11-12H2,(H,20,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 10291113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).