2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C25H25N3O2S2 — CID 40834505

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 40834505) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 40834505
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: C[C@H]1CCc2nc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)sc2C1
• InChI: InChI=1S/C25H25N3O2S2/c1-16-10-11-19-22(14-16)32-25(26-19)27-24(30)18-7-3-5-9-21(18)31-15-23(29)28-13-12-17-6-2-4-8-20(17)28/h2-9,16H,10-15H2,1H3,(H,26,27,30)/t16-/m0/s1
• InChIKey: BBZANZXBYVZJLZ-INIZCTEOSA-N
• XLogP: 5.20
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 40834505) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is C[C@H]1CCc2nc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)sc2C1.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is BBZANZXBYVZJLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16-10-11-19-22(14-16)32-25(26-19)27-24(30)18-7-3-5-9-21(18)31-15-23(29)28-13-12-17-6-2-4-8-20(17)28/h2-9,16H,10-15H2,1H3,(H,26,27,30)/t16-/m0/s1.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 40834505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).