N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C19H21N5O3S — CID 171999805

About N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 171999805) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
• PubChem CID: 171999805
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
• SMILES: CSc1nccc(N2CC3CC(C2)N3CC(=O)Nc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C19H21N5O3S/c1-28-19-20-5-4-17(22-19)23-8-13-7-14(9-23)24(13)10-18(25)21-12-2-3-15-16(6-12)27-11-26-15/h2-6,13-14H,7-11H2,1H3,(H,21,25)
• InChIKey: BVGMYBFBZFFJJV-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 171999805) is N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is CSc1nccc(N2CC3CC(C2)N3CC(=O)Nc2ccc3c(c2)OCO3)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?

The InChIKey is BVGMYBFBZFFJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-28-19-20-5-4-17(22-19)23-8-13-7-14(9-23)24(13)10-18(25)21-12-2-3-15-16(6-12)27-11-26-15/h2-6,13-14H,7-11H2,1H3,(H,21,25).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 399.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 171999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).