(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine

C24H28N4O3S — CID 26347361

About (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine

(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine (PubChem CID 26347361) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine.

Molecular Properties

• Compound Name: (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
• PubChem CID: 26347361
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
• SMILES: COc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc2c1OCO2
• InChI: InChI=1S/C24H28N4O3S/c1-27-23(25-26-24(27)32-15-17-7-4-3-5-8-17)19-9-6-10-28(14-19)13-18-11-20(29-2)22-21(12-18)30-16-31-22/h3-5,7-8,11-12,19H,6,9-10,13-16H2,1-2H3/t19-/m0/s1
• InChIKey: TXQKLOCYLPZRMK-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 61.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine?

The IUPAC name of (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine (CID 26347361) is (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine.

What is the SMILES notation for (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine?

The canonical SMILES for (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine is COc1cc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)cc2c1OCO2.

What is the InChIKey of (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine?

The InChIKey is TXQKLOCYLPZRMK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-27-23(25-26-24(27)32-15-17-7-4-3-5-8-17)19-9-6-10-28(14-19)13-18-11-20(29-2)22-21(12-18)30-16-31-22/h3-5,7-8,11-12,19H,6,9-10,13-16H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine?

(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine has a molecular weight of 452.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine is sourced from PubChem (CID 26347361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).