1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H28N2O2S — CID 167787528

About 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone

1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167787528) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 167787528
• Molecular Formula: C20H28N2O2S
• Molecular Weight: 360.52 g/mol
• Exact Mass: 360.19
• IUPAC Name: 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: CC(C)(C)c1csc(CC2(O)CC3CCC(C2)N3C(=O)C23CC2C3)n1
• InChI: InChI=1S/C20H28N2O2S/c1-18(2,3)15-11-25-16(21-15)10-19(24)8-13-4-5-14(9-19)22(13)17(23)20-6-12(20)7-20/h11-14,24H,4-10H2,1-3H3
• InChIKey: GTDUGGVRTLYBSB-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 167787528) is 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)(C)c1csc(CC2(O)CC3CCC(C2)N3C(=O)C23CC2C3)n1.

What is the InChIKey of 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is GTDUGGVRTLYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-18(2,3)15-11-25-16(21-15)10-19(24)8-13-4-5-14(9-19)22(13)17(23)20-6-12(20)7-20/h11-14,24H,4-10H2,1-3H3.

What are the key properties of 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone?

1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 360.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[1.1.0]butanyl-[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167787528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).