N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C22H23Cl2N5O3S — CID 118112577

About N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118112577) has the molecular formula C22H23Cl2N5O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118112577
• Molecular Formula: C22H23Cl2N5O3S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1noc(C)c1C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
• InChI: InChI=1S/C22H23Cl2N5O3S/c1-13-20(14(2)32-27-13)22(31)29-7-5-28(6-8-29)12-19-25-11-18(33-19)21(30)26-10-15-3-4-16(23)9-17(15)24/h3-4,9,11H,5-8,10,12H2,1-2H3,(H,26,30)
• InChIKey: UKUAIBDWGBAKNJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 118112577) is N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is Cc1noc(C)c1C(=O)N1CCN(Cc2ncc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is UKUAIBDWGBAKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-13-20(14(2)32-27-13)22(31)29-7-5-28(6-8-29)12-19-25-11-18(33-19)21(30)26-10-15-3-4-16(23)9-17(15)24/h3-4,9,11H,5-8,10,12H2,1-2H3,(H,26,30).

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 508.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118112577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).