1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium

C25H25N5O4SY-2 — CID 164540519

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium (PubChem CID 164540519) has the molecular formula C25H25N5O4SY-2 and a molecular weight of 580.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium
• PubChem CID: 164540519
• Molecular Formula: C25H25N5O4SY-2
• Molecular Weight: 580.48 g/mol
• Exact Mass: 580.07
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium
• SMILES: COc1cnc(-c2cs[c-]n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.[CH3-].[H][H].[Y]
• InChI: InChI=1S/C24H20N5O4S.CH3.Y.H2/c1-33-18-12-26-20(17-13-34-14-27-17)21-19(18)16(11-25-21)22(30)24(32)29-9-7-28(8-10-29)23(31)15-5-3-2-4-6-15;;;/h2-6,11-13,25H,7-10H2,1H3;1H3;;1H/q2*-1
• InChIKey: WFATTYPECOFCHU-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium (CID 164540519) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium is COc1cnc(-c2cs[c-]n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.[CH3-].[H][H].[Y].

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium?

The InChIKey is WFATTYPECOFCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N5O4S.CH3.Y.H2/c1-33-18-12-26-20(17-13-34-14-27-17)21-19(18)16(11-25-21)22(30)24(32)29-9-7-28(8-10-29)23(31)15-5-3-2-4-6-15;;;/h2-6,11-13,25H,7-10H2,1H3;1H3;;1H/q2*-1;;.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium?

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium has a molecular weight of 580.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-1,3-thiazol-2-id-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;carbanide;molecular hydrogen;yttrium is sourced from PubChem (CID 164540519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).