1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one

C35H48N6O2S — CID 166116138

About 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one

1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one (PubChem CID 166116138) has the molecular formula C35H48N6O2S and a molecular weight of 616.88 g/mol. Its IUPAC name is 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one.

Molecular Properties

• Compound Name: 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
• PubChem CID: 166116138
• Molecular Formula: C35H48N6O2S
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.36
• IUPAC Name: 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
• SMILES: CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC)c2cc(-c3csc(CC(NC)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C35H48N6O2S/c1-8-40-30-14-13-24(29-21-44-31(39-29)19-28(36-6)34(42)41-17-10-9-16-38-41)18-26(30)27(20-35(4,5)22-43-7)33(40)25-12-11-15-37-32(25)23(2)3/h11-15,18,21,23,28,36,38H,8-10,16-17,19-20,22H2,1-7H3
• InChIKey: QJVJTHCXXIIDDA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one?

The IUPAC name of 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one (CID 166116138) is 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one.

What is the SMILES notation for 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one?

The canonical SMILES for 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one is CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC)c2cc(-c3csc(CC(NC)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one?

The InChIKey is QJVJTHCXXIIDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O2S/c1-8-40-30-14-13-24(29-21-44-31(39-29)19-28(36-6)34(42)41-17-10-9-16-38-41)18-26(30)27(20-35(4,5)22-43-7)33(40)25-12-11-15-37-32(25)23(2)3/h11-15,18,21,23,28,36,38H,8-10,16-17,19-20,22H2,1-7H3.

What are the key properties of 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one?

1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one has a molecular weight of 616.88 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one is sourced from PubChem (CID 166116138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).