tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C28H32N6O5S2 — CID 164829635

About tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 164829635) has the molecular formula C28H32N6O5S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 164829635
• Molecular Formula: C28H32N6O5S2
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.19
• IUPAC Name: tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• SMILES: CNC(=O)c1csc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(NC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C28H32N6O5S2/c1-16-6-8-19(9-7-16)41(37,38)34-11-10-20-23(31-17-12-18(13-17)32-27(36)39-28(2,3)4)21(14-30-24(20)34)26-33-22(15-40-26)25(35)29-5/h6-11,14-15,17-18H,12-13H2,1-5H3,(H,29,35)(H,30,31)(H,32,36)
• InChIKey: SWDVISASILKZGN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 164829635) is tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is CNC(=O)c1csc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(NC(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is SWDVISASILKZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S2/c1-16-6-8-19(9-7-16)41(37,38)34-11-10-20-23(31-17-12-18(13-17)32-27(36)39-28(2,3)4)21(14-30-24(20)34)26-33-22(15-40-26)25(35)29-5/h6-11,14-15,17-18H,12-13H2,1-5H3,(H,29,35)(H,30,31)(H,32,36).

What are the key properties of tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 596.74 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 164829635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).