methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H26N4O3S2 — CID 164540451

About methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 164540451) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 164540451
• Molecular Formula: C26H26N4O3S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.14
• IUPAC Name: methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(N)cc1)c1nc(-c2cccs2)cs1
• InChI: InChI=1S/C26H26N4O3S2/c1-33-26(32)30-20(14-17-6-3-2-4-7-17)24(31)28-21(15-18-9-11-19(27)12-10-18)25-29-22(16-35-25)23-8-5-13-34-23/h2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32)
• InChIKey: JAUFMZQXTPYKCC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 164540451) is methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(N)cc1)c1nc(-c2cccs2)cs1.

What is the InChIKey of methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is JAUFMZQXTPYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-33-26(32)30-20(14-17-6-3-2-4-7-17)24(31)28-21(15-18-9-11-19(27)12-10-18)25-29-22(16-35-25)23-8-5-13-34-23/h2-13,16,20-21H,14-15,27H2,1H3,(H,28,31)(H,30,32).

What are the key properties of methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-(4-aminophenyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 164540451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).