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

C22H25ClN8O3S2 — CID 131989261

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 131989261) has the molecular formula C22H25ClN8O3S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)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-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 131989261
• Molecular Formula: C22H25ClN8O3S2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.12
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CS(=O)(=O)NN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C22H25ClN8O3S2/c1-4-36(33,34)29-31-10-8-30(9-11-31)19-12-18(25-15(3)26-19)27-22-24-13-17(35-22)21(32)28-20-14(2)6-5-7-16(20)23/h4-7,12-13,29H,1,8-11H2,2-3H3,(H,28,32)(H,24,25,26,27)
• InChIKey: TYUOEDDZTIEQLW-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)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-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 131989261) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)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-(ethenylsulfonylamino)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-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CS(=O)(=O)NN1CCN(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-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is TYUOEDDZTIEQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O3S2/c1-4-36(33,34)29-31-10-8-30(9-11-31)19-12-18(25-15(3)26-19)27-22-24-13-17(35-22)21(32)28-20-14(2)6-5-7-16(20)23/h4-7,12-13,29H,1,8-11H2,2-3H3,(H,28,32)(H,24,25,26,27).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131989261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).