N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide

C30H37N5O4S — CID 4279571

About N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 4279571) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
• PubChem CID: 4279571
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)CN(CC(C)C)C(=O)c4ccc(C)cc4)n3)CC2)cc1
• InChI: InChI=1S/C30H37N5O4S/c1-21(2)18-35(29(38)23-7-5-22(3)6-8-23)19-27(36)32-30-31-24(20-40-30)17-28(37)34-15-13-33(14-16-34)25-9-11-26(39-4)12-10-25/h5-12,20-21H,13-19H2,1-4H3,(H,31,32,36)
• InChIKey: OTWTYLCITGVCPC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 4279571) is N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide is COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)CN(CC(C)C)C(=O)c4ccc(C)cc4)n3)CC2)cc1.

What is the InChIKey of N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The InChIKey is OTWTYLCITGVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-21(2)18-35(29(38)23-7-5-22(3)6-8-23)19-27(36)32-30-31-24(20-40-30)17-28(37)34-15-13-33(14-16-34)25-9-11-26(39-4)12-10-25/h5-12,20-21H,13-19H2,1-4H3,(H,31,32,36).

What are the key properties of N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 563.72 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4279571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).