(5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H25N7O4S — CID 118339319

About (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339319) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 118339319
• Molecular Formula: C23H25N7O4S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.17
• IUPAC Name: (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCO)c1cc(/C=C2\SC(=O)NC2=O)nc(N2CCCN(c3nc4ccccc4o3)CC2)n1
• InChI: InChI=1S/C23H25N7O4S/c1-28(11-12-31)19-14-15(13-18-20(32)27-23(33)35-18)24-21(26-19)29-7-4-8-30(10-9-29)22-25-16-5-2-3-6-17(16)34-22/h2-3,5-6,13-14,31H,4,7-12H2,1H3,(H,27,32,33)/b18-13-
• InChIKey: GIUIOQBNYVLXCO-AQTBWJFISA-N
• XLogP: 2.09
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339319) is (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCO)c1cc(/C=C2\SC(=O)NC2=O)nc(N2CCCN(c3nc4ccccc4o3)CC2)n1.

What is the InChIKey of (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GIUIOQBNYVLXCO-AQTBWJFISA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-28(11-12-31)19-14-15(13-18-20(32)27-23(33)35-18)24-21(26-19)29-7-4-8-30(10-9-29)22-25-16-5-2-3-6-17(16)34-22/h2-3,5-6,13-14,31H,4,7-12H2,1H3,(H,27,32,33)/b18-13-.

What are the key properties of (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.57 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).