N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

C22H31N7O3S3 — CID 174198437

About N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 174198437) has the molecular formula C22H31N7O3S3 and a molecular weight of 537.74 g/mol. Its IUPAC name is N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 174198437
• Molecular Formula: C22H31N7O3S3
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CCc1nc(NC(C)CN2CCN(S(=O)(=O)c3sc(NC(C)=O)nc3C)CC2)c2scc(C)c2n1
• InChI: InChI=1S/C22H31N7O3S3/c1-6-17-26-18-13(2)12-33-19(18)20(27-17)23-14(3)11-28-7-9-29(10-8-28)35(31,32)21-15(4)24-22(34-21)25-16(5)30/h12,14H,6-11H2,1-5H3,(H,23,26,27)(H,24,25,30)
• InChIKey: JTRMIZVKLFTOEX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (CID 174198437) is N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is CCc1nc(NC(C)CN2CCN(S(=O)(=O)c3sc(NC(C)=O)nc3C)CC2)c2scc(C)c2n1.

What is the InChIKey of N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is JTRMIZVKLFTOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3S3/c1-6-17-26-18-13(2)12-33-19(18)20(27-17)23-14(3)11-28-7-9-29(10-8-28)35(31,32)21-15(4)24-22(34-21)25-16(5)30/h12,14H,6-11H2,1-5H3,(H,23,26,27)(H,24,25,30).

What are the key properties of N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 537.74 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[(2-ethyl-7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 174198437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).