3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide

C22H20ClN3O2S — CID 1458923

About 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide

3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 1458923) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 1458923
• Molecular Formula: C22H20ClN3O2S
• Molecular Weight: 425.94 g/mol
• Exact Mass: 425.10
• IUPAC Name: 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: CCC(=O)N1c2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2C[C@@H]1C
• InChI: InChI=1S/C22H20ClN3O2S/c1-3-20(27)26-13(2)9-16-10-14(7-8-19(16)26)18-12-29-22(24-18)25-21(28)15-5-4-6-17(23)11-15/h4-8,10-13H,3,9H2,1-2H3,(H,24,25,28)/t13-/m0/s1
• InChIKey: XMKKKPRGXRQZDJ-ZDUSSCGKSA-N
• XLogP: 5.40
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide (CID 1458923) is 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide is CCC(=O)N1c2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2C[C@@H]1C.

What is the InChIKey of 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is XMKKKPRGXRQZDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-3-20(27)26-13(2)9-16-10-14(7-8-19(16)26)18-12-29-22(24-18)25-21(28)15-5-4-6-17(23)11-15/h4-8,10-13H,3,9H2,1-2H3,(H,24,25,28)/t13-/m0/s1.

What are the key properties of 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide?

3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 425.94 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[(2S)-2-methyl-1-propanoyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1458923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).