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

C29H41N5O4S — CID 3317540

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

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide (PubChem CID 3317540) has the molecular formula C29H41N5O4S and a molecular weight of 555.75 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]-N-(2-methylpropyl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
• PubChem CID: 3317540
• Molecular Formula: C29H41N5O4S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.29
• IUPAC Name: N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
• SMILES: COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)CN(CC(C)C)C(=O)C4CCCCC4)n3)CC2)cc1
• InChI: InChI=1S/C29H41N5O4S/c1-21(2)18-34(28(37)22-7-5-4-6-8-22)19-26(35)31-29-30-23(20-39-29)17-27(36)33-15-13-32(14-16-33)24-9-11-25(38-3)12-10-24/h9-12,20-22H,4-8,13-19H2,1-3H3,(H,30,31,35)
• InChIKey: CGLZSRSDMJMVBM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	4.05
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]-N-(2-methylpropyl)cyclohexanecarboxamide?

The IUPAC name of N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide (CID 3317540) is N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide.

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]-N-(2-methylpropyl)cyclohexanecarboxamide?

The canonical SMILES for N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide is COc1ccc(N2CCN(C(=O)Cc3csc(NC(=O)CN(CC(C)C)C(=O)C4CCCCC4)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]-N-(2-methylpropyl)cyclohexanecarboxamide?

The InChIKey is CGLZSRSDMJMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4S/c1-21(2)18-34(28(37)22-7-5-4-6-8-22)19-26(35)31-29-30-23(20-39-29)17-27(36)33-15-13-32(14-16-33)24-9-11-25(38-3)12-10-24/h9-12,20-22H,4-8,13-19H2,1-3H3,(H,30,31,35).

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]-N-(2-methylpropyl)cyclohexanecarboxamide?

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide has a molecular weight of 555.75 g/mol, XLogP of 4.05, 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]-N-(2-methylpropyl)cyclohexanecarboxamide is sourced from PubChem (CID 3317540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).