N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C29H38ClN7O5S — CID 155449473

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 155449473) has the molecular formula C29H38ClN7O5S and a molecular weight of 632.19 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 155449473
• Molecular Formula: C29H38ClN7O5S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.23
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: CCOCCOCCOCCC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C29H38ClN7O5S/c1-4-40-14-15-42-17-16-41-13-8-26(38)37-11-9-36(10-12-37)25-18-24(32-21(3)33-25)34-29-31-19-23(43-29)28(39)35-27-20(2)6-5-7-22(27)30/h5-7,18-19H,4,8-17H2,1-3H3,(H,35,39)(H,31,32,33,34)
• InChIKey: RBVYZORWHGGOHJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 155449473) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCOCCOCCOCCC(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is RBVYZORWHGGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O5S/c1-4-40-14-15-42-17-16-41-13-8-26(38)37-11-9-36(10-12-37)25-18-24(32-21(3)33-25)34-29-31-19-23(43-29)28(39)35-27-20(2)6-5-7-22(27)30/h5-7,18-19H,4,8-17H2,1-3H3,(H,35,39)(H,31,32,33,34).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 632.19 g/mol, XLogP of 4.31, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[3-[2-(2-ethoxyethoxy)ethoxy]propanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155449473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).