2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

C20H27ClN4O4S — CID 46137274

About 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide

2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (PubChem CID 46137274) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46137274
• Molecular Formula: C20H27ClN4O4S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.14
• IUPAC Name: 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2cc(Cl)ccc2C)n1
• InChI: InChI=1S/C20H27ClN4O4S/c1-14-4-5-15(21)12-16(14)23-20-24-17(13-30-20)19(27)25(9-11-29-3)8-6-18(26)22-7-10-28-2/h4-5,12-13H,6-11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: AGMMULDTDZFSHU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide (CID 46137274) is 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2cc(Cl)ccc2C)n1.

What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

The InChIKey is AGMMULDTDZFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S/c1-14-4-5-15(21)12-16(14)23-20-24-17(13-30-20)19(27)25(9-11-29-3)8-6-18(26)22-7-10-28-2/h4-5,12-13H,6-11H2,1-3H3,(H,22,26)(H,23,24).

What are the key properties of 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide?

2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)-N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).