N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H31N5O3S — CID 55902181

About N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55902181) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 55902181
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: CCC(NC(=O)CSc1nncn1C(C)C)c1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O3S/c1-4-18(24-20(28)14-31-22-25-23-15-27(22)16(2)3)17-9-5-6-10-19(17)30-13-21(29)26-11-7-8-12-26/h5-6,9-10,15-16,18H,4,7-8,11-14H2,1-3H3,(H,24,28)
• InChIKey: WNAUZCSAYWROSI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55902181) is N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCC(NC(=O)CSc1nncn1C(C)C)c1ccccc1OCC(=O)N1CCCC1.

What is the InChIKey of N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is WNAUZCSAYWROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-4-18(24-20(28)14-31-22-25-23-15-27(22)16(2)3)17-9-5-6-10-19(17)30-13-21(29)26-11-7-8-12-26/h5-6,9-10,15-16,18H,4,7-8,11-14H2,1-3H3,(H,24,28).

What are the key properties of N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55902181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).