N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

C27H37N5O2S — CID 20885043

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 20885043) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
• PubChem CID: 20885043
• Molecular Formula: C27H37N5O2S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
• SMILES: COc1ccccc1-c1c(C)nn2c(SCC(=O)NCCCN3CC(C)CC(C)C3)cc(C)nc12
• InChI: InChI=1S/C27H37N5O2S/c1-18-13-19(2)16-31(15-18)12-8-11-28-24(33)17-35-25-14-20(3)29-27-26(21(4)30-32(25)27)22-9-6-7-10-23(22)34-5/h6-7,9-10,14,18-19H,8,11-13,15-17H2,1-5H3,(H,28,33)
• InChIKey: ZWKOWSDZHLSEGL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?

The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (CID 20885043) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?

The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is COc1ccccc1-c1c(C)nn2c(SCC(=O)NCCCN3CC(C)CC(C)C3)cc(C)nc12.

What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?

The InChIKey is ZWKOWSDZHLSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-18-13-19(2)16-31(15-18)12-8-11-28-24(33)17-35-25-14-20(3)29-27-26(21(4)30-32(25)27)22-9-6-7-10-23(22)34-5/h6-7,9-10,14,18-19H,8,11-13,15-17H2,1-5H3,(H,28,33).

What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 495.69 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 20885043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).