2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate

C38H45ClFN15O6S — CID 155247851

About 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate

2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate (PubChem CID 155247851) has the molecular formula C38H45ClFN15O6S and a molecular weight of 894.39 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate
• PubChem CID: 155247851
• Molecular Formula: C38H45ClFN15O6S
• Molecular Weight: 894.39 g/mol
• Exact Mass: 893.31
• IUPAC Name: 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate
• SMILES: CCOCCOCCOC(=O)NCCN(Cc1cc(F)c(N=[N+]=[N-])c(N=[N+]=[N-])c1)C(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C38H45ClFN15O6S/c1-4-59-14-15-60-16-17-61-38(58)43-8-9-55(22-26-18-28(40)35(50-52-42)29(19-26)49-51-41)33(56)23-53-10-12-54(13-11-53)32-20-31(45-25(3)46-32)47-37-44-21-30(62-37)36(57)48-34-24(2)6-5-7-27(34)39/h5-7,18-21H,4,8-17,22-23H2,1-3H3,(H,43,58)(H,48,57)(H,44,45,46,47)
• InChIKey: DTGCUUWTGIUERX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 260.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.39
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate?

The IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate (CID 155247851) is 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate.

What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate?

The canonical SMILES for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate is CCOCCOCCOC(=O)NCCN(Cc1cc(F)c(N=[N+]=[N-])c(N=[N+]=[N-])c1)C(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate?

The InChIKey is DTGCUUWTGIUERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClFN15O6S/c1-4-59-14-15-60-16-17-61-38(58)43-8-9-55(22-26-18-28(40)35(50-52-42)29(19-26)49-51-41)33(56)23-53-10-12-54(13-11-53)32-20-31(45-25(3)46-32)47-37-44-21-30(62-37)36(57)48-34-24(2)6-5-7-27(34)39/h5-7,18-21H,4,8-17,22-23H2,1-3H3,(H,43,58)(H,48,57)(H,44,45,46,47).

What are the key properties of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate?

2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 894.39 g/mol, XLogP of 7.15, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[(3,4-diazido-5-fluorophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 155247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).