2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C19H23N11O3S — CID 131989284

About 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 131989284) has the molecular formula C19H23N11O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 131989284
• Molecular Formula: C19H23N11O3S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.17
• IUPAC Name: 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)NNc1nc(Nc2ncc(C(N)=O)s2)nc(N2CCN(NC3=CC(=O)CC3)CC2)n1
• InChI: InChI=1S/C19H23N11O3S/c1-2-14(32)26-27-17-22-16(25-19-21-10-13(34-19)15(20)33)23-18(24-17)29-5-7-30(8-6-29)28-11-3-4-12(31)9-11/h2,9-10,28H,1,3-8H2,(H2,20,33)(H,26,32)(H2,21,22,23,24,25,27)
• InChIKey: QHISKZRKVPUXTR-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 183.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 131989284) is 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)NNc1nc(Nc2ncc(C(N)=O)s2)nc(N2CCN(NC3=CC(=O)CC3)CC2)n1.

What is the InChIKey of 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is QHISKZRKVPUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N11O3S/c1-2-14(32)26-27-17-22-16(25-19-21-10-13(34-19)15(20)33)23-18(24-17)29-5-7-30(8-6-29)28-11-3-4-12(31)9-11/h2,9-10,28H,1,3-8H2,(H2,20,33)(H,26,32)(H2,21,22,23,24,25,27).

What are the key properties of 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 485.53 g/mol, XLogP of -0.33, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(3-oxocyclopenten-1-yl)amino]piperazin-1-yl]-6-(2-prop-2-enoylhydrazinyl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131989284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).