tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate

C32H30N6O2S — CID 59706915

About tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate (PubChem CID 59706915) has the molecular formula C32H30N6O2S and a molecular weight of 562.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 59706915
• Molecular Formula: C32H30N6O2S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.22
• IUPAC Name: tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate
• SMILES: CN(Cc1ccc(-n2cc(-c3nccs3)nc2-c2ccc(-n3ccc4cccnc43)cc2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H30N6O2S/c1-32(2,3)40-31(39)36(4)20-22-7-11-26(12-8-22)38-21-27(30-34-17-19-41-30)35-29(38)24-9-13-25(14-10-24)37-18-15-23-6-5-16-33-28(23)37/h5-19,21H,20H2,1-4H3
• InChIKey: DOPYWVUJPCNJTH-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate (CID 59706915) is tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate is CN(Cc1ccc(-n2cc(-c3nccs3)nc2-c2ccc(-n3ccc4cccnc43)cc2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is DOPYWVUJPCNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2S/c1-32(2,3)40-31(39)36(4)20-22-7-11-26(12-8-22)38-21-27(30-34-17-19-41-30)35-29(38)24-9-13-25(14-10-24)37-18-15-23-6-5-16-33-28(23)37/h5-19,21H,20H2,1-4H3.

What are the key properties of tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate?

tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 562.70 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 59706915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).