N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C22H25N3O4S — CID 41254100

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 41254100) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
• PubChem CID: 41254100
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
• SMILES: NC(=O)CSc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N3O4S/c23-21(26)14-30-20-6-2-1-4-16(20)24-22(27)13-25-9-3-5-17(25)15-7-8-18-19(12-15)29-11-10-28-18/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2,(H2,23,26)(H,24,27)/t17-/m1/s1
• InChIKey: ZEYIRNRHOOTGMP-QGZVFWFLSA-N
• XLogP: 2.81
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 41254100) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is NC(=O)CSc1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

The InChIKey is ZEYIRNRHOOTGMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O4S/c23-21(26)14-30-20-6-2-1-4-16(20)24-22(27)13-25-9-3-5-17(25)15-7-8-18-19(12-15)29-11-10-28-18/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2,(H2,23,26)(H,24,27)/t17-/m1/s1.

What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 41254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).