(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide

C22H26N6O3 — CID 7407403

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (PubChem CID 7407403) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
• PubChem CID: 7407403
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
• SMILES: CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-4-5-16(11-27)20(29)23-10-15-6-7-18-19(9-15)31-13-30-18/h6-7,9,12,16H,3-5,8,10-11,13H2,1-2H3,(H,23,29)/t16-/m0/s1
• InChIKey: DJVSQJIKQVFYCP-INIZCTEOSA-N
• XLogP: 2.26
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (CID 7407403) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?

The InChIKey is DJVSQJIKQVFYCP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-4-5-16(11-27)20(29)23-10-15-6-7-18-19(9-15)31-13-30-18/h6-7,9,12,16H,3-5,8,10-11,13H2,1-2H3,(H,23,29)/t16-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 7407403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).