(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H20N4OS — CID 121178152

IUPAC(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H20N4OS/c25-20(15-5-3-14(4-6-15)19-2-1-11-26-19)23-16-7-8-17(23)13-18(12-16)24-21-9-10-22-24/h1-6,9-11,16-18H,7-8,12-13H2
InChIKeyYXVFGBNJWDCKIB-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.01
Rot. Bonds3

About (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178152) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178152
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C20H20N4OS/c25-20(15-5-3-14(4-6-15)19-2-1-11-26-19)23-16-7-8-17(23)13-18(12-16)24-21-9-10-22-24/h1-6,9-11,16-18H,7-8,12-13H2
InChIKeyYXVFGBNJWDCKIB-UHFFFAOYSA-N
XLogP4.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178152) is (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc(-c2cccs2)cc1)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is YXVFGBNJWDCKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-20(15-5-3-14(4-6-15)19-2-1-11-26-19)23-16-7-8-17(23)13-18(12-16)24-21-9-10-22-24/h1-6,9-11,16-18H,7-8,12-13H2.
What are the key properties of (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 364.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-2-ylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).