methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate

C23H32N4O6S — CID 89135944

About methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate

methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate (PubChem CID 89135944) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate
• PubChem CID: 89135944
• Molecular Formula: C23H32N4O6S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.20
• IUPAC Name: methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate
• SMILES: COCCN(C)c1nc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C(=O)OOC)cs1
• InChI: InChI=1S/C23H32N4O6S/c1-26(10-11-30-2)23-25-20(15-34-23)21(28)24-19-8-7-16(12-18(19)22(29)33-32-4)13-27-9-5-6-17(27)14-31-3/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,24,28)/t17-/m1/s1
• InChIKey: CBBQUSXDEDCIMR-QGZVFWFLSA-N
• XLogP: 2.81
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate?

The IUPAC name of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate (CID 89135944) is methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate.

What is the SMILES notation for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate?

The canonical SMILES for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate is COCCN(C)c1nc(C(=O)Nc2ccc(CN3CCC[C@@H]3COC)cc2C(=O)OOC)cs1.

What is the InChIKey of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate?

The InChIKey is CBBQUSXDEDCIMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-26(10-11-30-2)23-25-20(15-34-23)21(28)24-19-8-7-16(12-18(19)22(29)33-32-4)13-27-9-5-6-17(27)14-31-3/h7-8,12,15,17H,5-6,9-11,13-14H2,1-4H3,(H,24,28)/t17-/m1/s1.

What are the key properties of methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate?

methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate has a molecular weight of 492.60 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboperoxoate is sourced from PubChem (CID 89135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).