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

C33H43N3O4S — CID 4143368

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

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4143368) has the molecular formula C33H43N3O4S and a molecular weight of 577.79 g/mol. Its IUPAC name is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• PubChem CID: 4143368
• Molecular Formula: C33H43N3O4S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.30
• IUPAC Name: [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• SMILES: COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1
• InChI: InChI=1S/C33H43N3O4S/c1-32(2)16-25-17-33(3,21-32)22-36(25)31(37)27-20-41-30(34-27)19-35(18-24-7-10-26(38-4)11-8-24)14-13-23-9-12-28(39-5)29(15-23)40-6/h7-12,15,20,25H,13-14,16-19,21-22H2,1-6H3
• InChIKey: RLCGBFGFWHKQHV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4143368) is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cs2)cc1.

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

The InChIKey is RLCGBFGFWHKQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4S/c1-32(2)16-25-17-33(3,21-32)22-36(25)31(37)27-20-41-30(34-27)19-35(18-24-7-10-26(38-4)11-8-24)14-13-23-9-12-28(39-5)29(15-23)40-6/h7-12,15,20,25H,13-14,16-19,21-22H2,1-6H3.

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

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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 577.79 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]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 4143368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).