2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C21H22N4O2S — CID 78780187

About 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 78780187) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• PubChem CID: 78780187
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)NC(C(=O)Nc1nc(-c2ccccn2)cs1)C(C)C
• InChI: InChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-9-5-4-8-14(15)3)20(27)25-21-23-17(12-28-21)16-10-6-7-11-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: VXICQOVPFMBKKX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 78780187) is 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

What is the SMILES notation for 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The canonical SMILES for 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is Cc1ccccc1C(=O)NC(C(=O)Nc1nc(-c2ccccn2)cs1)C(C)C.

What is the InChIKey of 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

The InChIKey is VXICQOVPFMBKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-9-5-4-8-14(15)3)20(27)25-21-23-17(12-28-21)16-10-6-7-11-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27).

What are the key properties of 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?

2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 394.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-methyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 78780187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).