2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane

C27H28N6S — CID 122671466

About 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane

2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane (PubChem CID 122671466) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane.

Molecular Properties

• Compound Name: 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane
• PubChem CID: 122671466
• Molecular Formula: C27H28N6S
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.21
• IUPAC Name: 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane
• SMILES: CC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(N6CCCCS6)c5)nc34)cc21
• InChI: InChI=1S/C27H28N6S/c1-27(2,3)32-17-30-22-10-9-18(14-24(22)32)21-15-28-26-25(21)31-23(16-29-26)19-7-6-8-20(13-19)33-11-4-5-12-34-33/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,28,29)
• InChIKey: NNWUVWMIFZZLLQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane?

The IUPAC name of 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane (CID 122671466) is 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane.

What is the SMILES notation for 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane?

The canonical SMILES for 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane is CC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(-c5cccc(N6CCCCS6)c5)nc34)cc21.

What is the InChIKey of 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane?

The InChIKey is NNWUVWMIFZZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c1-27(2,3)32-17-30-22-10-9-18(14-24(22)32)21-15-28-26-25(21)31-23(16-29-26)19-7-6-8-20(13-19)33-11-4-5-12-34-33/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,28,29).

What are the key properties of 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane?

2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane has a molecular weight of 468.63 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane is sourced from PubChem (CID 122671466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).