2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

C24H22F2N4O2S — CID 24568899

About 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 24568899) has the molecular formula C24H22F2N4O2S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 24568899
• Molecular Formula: C24H22F2N4O2S
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.14
• IUPAC Name: 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1[nH]c2ccccc2c1-c1csc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1
• InChI: InChI=1S/C24H22F2N4O2S/c1-12(2)21(29-22(31)20-15(25)8-6-9-16(20)26)23(32)30-24-28-18(11-33-24)19-13(3)27-17-10-5-4-7-14(17)19/h4-12,21,27H,1-3H3,(H,29,31)(H,28,30,32)/t21-/m0/s1
• InChIKey: JMQYWNZJLBVBFL-NRFANRHFSA-N
• XLogP: 5.27
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 24568899) is 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is Cc1[nH]c2ccccc2c1-c1csc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)n1.

What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is JMQYWNZJLBVBFL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F2N4O2S/c1-12(2)21(29-22(31)20-15(25)8-6-9-16(20)26)23(32)30-24-28-18(11-33-24)19-13(3)27-17-10-5-4-7-14(17)19/h4-12,21,27H,1-3H3,(H,29,31)(H,28,30,32)/t21-/m0/s1.

What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?

2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 468.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[(2S)-3-methyl-1-[[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24568899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).