N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide

C25H24N6O2S2 — CID 121367268

About N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide

N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 121367268) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide
• PubChem CID: 121367268
• Molecular Formula: C25H24N6O2S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(-c2nc3cc(Nc4nc(-c5ccncc5)cs4)c(C)cc3n2C)c1
• InChI: InChI=1S/C25H24N6O2S2/c1-4-35(32,33)30-19-7-5-6-18(13-19)24-27-21-14-20(16(2)12-23(21)31(24)3)28-25-29-22(15-34-25)17-8-10-26-11-9-17/h5-15,30H,4H2,1-3H3,(H,28,29)
• InChIKey: CQKJHUPGCLITRS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide (CID 121367268) is N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2nc3cc(Nc4nc(-c5ccncc5)cs4)c(C)cc3n2C)c1.

What is the InChIKey of N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide?

The InChIKey is CQKJHUPGCLITRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c1-4-35(32,33)30-19-7-5-6-18(13-19)24-27-21-14-20(16(2)12-23(21)31(24)3)28-25-29-22(15-34-25)17-8-10-26-11-9-17/h5-15,30H,4H2,1-3H3,(H,28,29).

What are the key properties of N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide?

N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 504.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1,6-dimethyl-5-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzimidazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 121367268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).