[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone

C20H25N3O2S — CID 52943589

IUPAC[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccsc2)nc1
InChIInChI=1S/C20H25N3O2S/c1-14-2-3-16(22-10-14)11-21-13-20(25)8-17-4-5-18(9-20)23(17)19(24)15-6-7-26-12-15/h2-3,6-7,10,12,17-18,21,25H,4-5,8-9,11,13H2,1H3
InChIKeyBDVXLXLWIPWOCW-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.74
Rot. Bonds5

About [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone

[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone (PubChem CID 52943589) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone
PubChem CID52943589
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone
SMILESCc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccsc2)nc1
InChIInChI=1S/C20H25N3O2S/c1-14-2-3-16(22-10-14)11-21-13-20(25)8-17-4-5-18(9-20)23(17)19(24)15-6-7-26-12-15/h2-3,6-7,10,12,17-18,21,25H,4-5,8-9,11,13H2,1H3
InChIKeyBDVXLXLWIPWOCW-UHFFFAOYSA-N
XLogP2.74
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone (CID 52943589) is [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone is Cc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccsc2)nc1.
What is the InChIKey of [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone?
The InChIKey is BDVXLXLWIPWOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-2-3-16(22-10-14)11-21-13-20(25)8-17-4-5-18(9-20)23(17)19(24)15-6-7-26-12-15/h2-3,6-7,10,12,17-18,21,25H,4-5,8-9,11,13H2,1H3.
What are the key properties of [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone?
[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone has a molecular weight of 371.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 52943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).