2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide

C19H20Cl2N6O3S — CID 42606445

About 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 42606445) has the molecular formula C19H20Cl2N6O3S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 42606445
• Molecular Formula: C19H20Cl2N6O3S
• Molecular Weight: 483.38 g/mol
• Exact Mass: 482.07
• IUPAC Name: 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COCCNC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C
• InChI: InChI=1S/C19H20Cl2N6O3S/c1-10-16(18(29)22-6-7-30-3)31-19(23-10)24-17(28)15-11(2)27(26-25-15)9-12-4-5-13(20)14(21)8-12/h4-5,8H,6-7,9H2,1-3H3,(H,22,29)(H,23,24,28)
• InChIKey: OJKABWGGAYFPCH-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.38
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 42606445) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide is COCCNC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C.

What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is OJKABWGGAYFPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O3S/c1-10-16(18(29)22-6-7-30-3)31-19(23-10)24-17(28)15-11(2)27(26-25-15)9-12-4-5-13(20)14(21)8-12/h4-5,8H,6-7,9H2,1-3H3,(H,22,29)(H,23,24,28).

What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide?

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 483.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42606445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).