N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

C21H23N9O5S2 — CID 137049769

About N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide

N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 137049769) has the molecular formula C21H23N9O5S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 137049769
• Molecular Formula: C21H23N9O5S2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1
• InChI: InChI=1S/C21H23N9O5S2/c1-12-19(36-21(23-12)24-14(3)31)37(34,35)28-9-7-27(8-10-28)18(33)15-11-22-30(13(15)2)20-25-17(32)16-5-4-6-29(16)26-20/h4-6,11H,7-10H2,1-3H3,(H,23,24,31)(H,25,26,32)
• InChIKey: ILAPUXCMCFXGPF-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 167.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide (CID 137049769) is N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1.

What is the InChIKey of N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is ILAPUXCMCFXGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O5S2/c1-12-19(36-21(23-12)24-14(3)31)37(34,35)28-9-7-27(8-10-28)18(33)15-11-22-30(13(15)2)20-25-17(32)16-5-4-6-29(16)26-20/h4-6,11H,7-10H2,1-3H3,(H,23,24,31)(H,25,26,32).

What are the key properties of N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide?

N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 545.61 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 137049769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).