N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C22H25N5O3S — CID 42196097

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 42196097) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 42196097
• Molecular Formula: C22H25N5O3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C
• InChI: InChI=1S/C22H25N5O3S/c1-14-9-16(4-6-20(14)30-2)13-27-8-7-23-22(29)19(27)11-21(28)24-12-15-3-5-17-18(10-15)26-31-25-17/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,23,29)(H,24,28)/t19-/m1/s1
• InChIKey: HJJCMEAXKHZWAH-LJQANCHMSA-N
• XLogP: 2.02
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 42196097) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C.

What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

The InChIKey is HJJCMEAXKHZWAH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-9-16(4-6-20(14)30-2)13-27-8-7-23-22(29)19(27)11-21(28)24-12-15-3-5-17-18(10-15)26-31-25-17/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,23,29)(H,24,28)/t19-/m1/s1.

What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 42196097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).