[2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C36H49N3O3S — CID 5079465

About [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 5079465) has the molecular formula C36H49N3O3S and a molecular weight of 603.87 g/mol. Its IUPAC name is [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

• Compound Name: [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• PubChem CID: 5079465
• Molecular Formula: C36H49N3O3S
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.35
• IUPAC Name: [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• SMILES: COc1ccc(CCN(Cc2ccc(C(C)(C)C)cc2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1OC
• InChI: InChI=1S/C36H49N3O3S/c1-34(2,3)27-12-9-26(10-13-27)20-38(16-15-25-11-14-30(41-7)31(17-25)42-8)21-32-37-29(22-43-32)33(40)39-24-36(6)19-28(39)18-35(4,5)23-36/h9-14,17,22,28H,15-16,18-21,23-24H2,1-8H3
• InChIKey: NXGBGJKTUPRYNY-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The IUPAC name of [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 5079465) is [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

What is the SMILES notation for [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The canonical SMILES for [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(CCN(Cc2ccc(C(C)(C)C)cc2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1OC.

What is the InChIKey of [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The InChIKey is NXGBGJKTUPRYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3S/c1-34(2,3)27-12-9-26(10-13-27)20-38(16-15-25-11-14-30(41-7)31(17-25)42-8)21-32-37-29(22-43-32)33(40)39-24-36(6)19-28(39)18-35(4,5)23-36/h9-14,17,22,28H,15-16,18-21,23-24H2,1-8H3.

What are the key properties of [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

[2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 603.87 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 5079465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).