2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid

C23H34N6O4S2 — CID 154953770

About 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid

2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid (PubChem CID 154953770) has the molecular formula C23H34N6O4S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid
• PubChem CID: 154953770
• Molecular Formula: C23H34N6O4S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC(CC)C(=O)O)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C23H34N6O4S2/c1-4-16(22(30)31)11-29(15-34)13-17-12-28(8-7-27(17)3)14-19-18(23(32)33-5-2)10-25-20(26-19)21-24-6-9-35-21/h6,9,15-17H,4-5,7-8,10-14H2,1-3H3,(H,25,26)(H,30,31)
• InChIKey: GLDQIEDFCPGFDB-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 110.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid?

The IUPAC name of 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid (CID 154953770) is 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid.

What is the SMILES notation for 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid?

The canonical SMILES for 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid is CCOC(=O)C1=C(CN2CCN(C)C(CN(C=S)CC(CC)C(=O)O)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid?

The InChIKey is GLDQIEDFCPGFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S2/c1-4-16(22(30)31)11-29(15-34)13-17-12-28(8-7-27(17)3)14-19-18(23(32)33-5-2)10-25-20(26-19)21-24-6-9-35-21/h6,9,15-17H,4-5,7-8,10-14H2,1-3H3,(H,25,26)(H,30,31).

What are the key properties of 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid?

2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid has a molecular weight of 522.70 g/mol, XLogP of 1.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid is sourced from PubChem (CID 154953770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).