[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C26H21N5O3S — CID 23999958

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23999958) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• PubChem CID: 23999958
• Molecular Formula: C26H21N5O3S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.14
• IUPAC Name: [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• SMILES: CCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C26H21N5O3S/c1-2-22(24(32)31-26-30-21(15-35-26)16-7-4-3-5-8-16)34-25(33)17-10-11-19-20(13-17)29-23(28-19)18-9-6-12-27-14-18/h3-15,22H,2H2,1H3,(H,28,29)(H,30,31,32)
• InChIKey: YYNHNZNQSHXLIN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23999958) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The InChIKey is YYNHNZNQSHXLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-2-22(24(32)31-26-30-21(15-35-26)16-7-4-3-5-8-16)34-25(33)17-10-11-19-20(13-17)29-23(28-19)18-9-6-12-27-14-18/h3-15,22H,2H2,1H3,(H,28,29)(H,30,31,32).

What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23999958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).