(3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

C24H25N5O3S — CID 41036971

About (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

(3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 41036971) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• PubChem CID: 41036971
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• SMILES: C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc21
• InChI: InChI=1S/C24H25N5O3S/c1-16-19-13-18(7-8-20(19)25-22(16)31)21(30)15-33-24-27-26-23(28-9-11-32-12-10-28)29(24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,31)/t16-/m0/s1
• InChIKey: IOPFFDQWFWMGDZ-INIZCTEOSA-N
• XLogP: 3.19
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The IUPAC name of (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (CID 41036971) is (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

What is the SMILES notation for (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The canonical SMILES for (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc21.

What is the InChIKey of (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The InChIKey is IOPFFDQWFWMGDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16-19-13-18(7-8-20(19)25-22(16)31)21(30)15-33-24-27-26-23(28-9-11-32-12-10-28)29(24)14-17-5-3-2-4-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,31)/t16-/m0/s1.

What are the key properties of (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

(3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 463.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 41036971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).