methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C21H25N5O3S — CID 41316223

About methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 41316223) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 41316223
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
• SMILES: CCCn1c2ccccc2c2nnc(SCC(=O)N3CCC(C(=O)OC)CC3)nc21
• InChI: InChI=1S/C21H25N5O3S/c1-3-10-26-16-7-5-4-6-15(16)18-19(26)22-21(24-23-18)30-13-17(27)25-11-8-14(9-12-25)20(28)29-2/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: SPEOHHNIPAUSST-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 41316223) is methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCCn1c2ccccc2c2nnc(SCC(=O)N3CCC(C(=O)OC)CC3)nc21.

What is the InChIKey of methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

The InChIKey is SPEOHHNIPAUSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-10-26-16-7-5-4-6-15(16)18-19(26)22-21(24-23-18)30-13-17(27)25-11-8-14(9-12-25)20(28)29-2/h4-7,14H,3,8-13H2,1-2H3.

What are the key properties of methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?

methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 41316223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).