N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide

C30H35N7O4S — CID 70097202

About N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide

N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide (PubChem CID 70097202) has the molecular formula C30H35N7O4S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide
• PubChem CID: 70097202
• Molecular Formula: C30H35N7O4S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.25
• IUPAC Name: N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide
• SMILES: [H]/N=C(\N)N1CCCC(CC(NC(=O)CN2C(=O)CN(C)C(=O)C2Cc2cccc3ccccc23)C(=O)c2nccs2)C1
• InChI: InChI=1S/C30H35N7O4S/c1-35-18-26(39)37(24(29(35)41)15-21-9-4-8-20-7-2-3-10-22(20)21)17-25(38)34-23(27(40)28-33-11-13-42-28)14-19-6-5-12-36(16-19)30(31)32/h2-4,7-11,13,19,23-24H,5-6,12,14-18H2,1H3,(H3,31,32)(H,34,38)
• InChIKey: POHGZNPFQDNKIZ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide?

The IUPAC name of N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide (CID 70097202) is N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide?

The canonical SMILES for N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide is [H]/N=C(\N)N1CCCC(CC(NC(=O)CN2C(=O)CN(C)C(=O)C2Cc2cccc3ccccc23)C(=O)c2nccs2)C1.

What is the InChIKey of N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide?

The InChIKey is POHGZNPFQDNKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4S/c1-35-18-26(39)37(24(29(35)41)15-21-9-4-8-20-7-2-3-10-22(20)21)17-25(38)34-23(27(40)28-33-11-13-42-28)14-19-6-5-12-36(16-19)30(31)32/h2-4,7-11,13,19,23-24H,5-6,12,14-18H2,1H3,(H3,31,32)(H,34,38).

What are the key properties of N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide?

N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide has a molecular weight of 589.72 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-2-[4-methyl-2-(naphthalen-1-ylmethyl)-3,6-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 70097202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).