N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide

C20H21N3OS — CID 86272495

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3cccs3)cn2c1
InChIInChI=1S/C20H21N3OS/c24-20(21-18-13-22-7-5-14(18)6-8-22)16-10-17-4-3-15(11-23(17)12-16)19-2-1-9-25-19/h1-4,9-12,14,18H,5-8,13H2,(H,21,24)/t18-/m0/s1
InChIKeyCMACQLWGQSWNKM-SFHVURJKSA-N
MW351.47 g/mol
LogP3.49
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide (PubChem CID 86272495) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide
PubChem CID86272495
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3cccs3)cn2c1
InChIInChI=1S/C20H21N3OS/c24-20(21-18-13-22-7-5-14(18)6-8-22)16-10-17-4-3-15(11-23(17)12-16)19-2-1-9-25-19/h1-4,9-12,14,18H,5-8,13H2,(H,21,24)/t18-/m0/s1
InChIKeyCMACQLWGQSWNKM-SFHVURJKSA-N
XLogP3.49
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide (CID 86272495) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3cccs3)cn2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide?
The InChIKey is CMACQLWGQSWNKM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(21-18-13-22-7-5-14(18)6-8-22)16-10-17-4-3-15(11-23(17)12-16)19-2-1-9-25-19/h1-4,9-12,14,18H,5-8,13H2,(H,21,24)/t18-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide is sourced from PubChem (CID 86272495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).