N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide

C25H27ClN4O3S — CID 46137258

About N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide (PubChem CID 46137258) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 46137258
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(Cl)cc1Nc1nc(C(=O)N(CCC(=O)N2CCOCC2)Cc2ccccc2)cs1
• InChI: InChI=1S/C25H27ClN4O3S/c1-18-7-8-20(26)15-21(18)27-25-28-22(17-34-25)24(32)30(16-19-5-3-2-4-6-19)10-9-23(31)29-11-13-33-14-12-29/h2-8,15,17H,9-14,16H2,1H3,(H,27,28)
• InChIKey: QJZSRSPRGVVAFY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide (CID 46137258) is N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide is Cc1ccc(Cl)cc1Nc1nc(C(=O)N(CCC(=O)N2CCOCC2)Cc2ccccc2)cs1.

What is the InChIKey of N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide?

The InChIKey is QJZSRSPRGVVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-18-7-8-20(26)15-21(18)27-25-28-22(17-34-25)24(32)30(16-19-5-3-2-4-6-19)10-9-23(31)29-11-13-33-14-12-29/h2-8,15,17H,9-14,16H2,1H3,(H,27,28).

What are the key properties of N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide?

N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 499.04 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(5-chloro-2-methylanilino)-N-(3-morpholin-4-yl-3-oxopropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46137258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).