3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide

C20H25N3O2S — CID 10406925

IUPAC3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
SMILESCCOc1ccsc1C(=O)N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H25N3O2S/c1-2-25-17-7-11-26-19(17)20(24)22-18-15-5-9-23(10-6-15)16(18)12-14-4-3-8-21-13-14/h3-4,7-8,11,13,15-16,18H,2,5-6,9-10,12H2,1H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyMQNLSTVEQXKWQX-WMZOPIPTSA-N
MW371.51 g/mol
LogP2.98
Rot. Bonds6

About 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide

3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide (PubChem CID 10406925) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
PubChem CID10406925
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
SMILESCCOc1ccsc1C(=O)N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C20H25N3O2S/c1-2-25-17-7-11-26-19(17)20(24)22-18-15-5-9-23(10-6-15)16(18)12-14-4-3-8-21-13-14/h3-4,7-8,11,13,15-16,18H,2,5-6,9-10,12H2,1H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyMQNLSTVEQXKWQX-WMZOPIPTSA-N
XLogP2.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide (CID 10406925) is 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide is CCOc1ccsc1C(=O)N[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?
The InChIKey is MQNLSTVEQXKWQX-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-25-17-7-11-26-19(17)20(24)22-18-15-5-9-23(10-6-15)16(18)12-14-4-3-8-21-13-14/h3-4,7-8,11,13,15-16,18H,2,5-6,9-10,12H2,1H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide?
3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 10406925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).