N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

C32H40N4O4S — CID 3335314

About N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (PubChem CID 3335314) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
• PubChem CID: 3335314
• Molecular Formula: C32H40N4O4S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(=O)C1CCCCC1
• InChI: InChI=1S/C32H40N4O4S/c1-40-20-19-36(31(39)27-15-9-4-10-16-27)23-29(37)34-32-33-28(24-41-32)21-30(38)35(22-26-13-7-3-8-14-26)18-17-25-11-5-2-6-12-25/h2-3,5-8,11-14,24,27H,4,9-10,15-23H2,1H3,(H,33,34,37)
• InChIKey: UQXUUVVCMFNGFC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The IUPAC name of N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (CID 3335314) is N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The canonical SMILES for N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is COCCN(CC(=O)Nc1nc(CC(=O)N(CCc2ccccc2)Cc2ccccc2)cs1)C(=O)C1CCCCC1.

What is the InChIKey of N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

The InChIKey is UQXUUVVCMFNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-40-20-19-36(31(39)27-15-9-4-10-16-27)23-29(37)34-32-33-28(24-41-32)21-30(38)35(22-26-13-7-3-8-14-26)18-17-25-11-5-2-6-12-25/h2-3,5-8,11-14,24,27H,4,9-10,15-23H2,1H3,(H,33,34,37).

What are the key properties of N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?

N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide has a molecular weight of 576.76 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is sourced from PubChem (CID 3335314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).