5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H16F3N7O2S — CID 76756956

IUPAC5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C18H16F3N7O2S/c19-18(20,21)13-3-5-23-16(25-13)28-7-1-6-27(8-9-28)15-22-4-2-11(24-15)10-12-14(29)26-17(30)31-12/h2-5,10H,1,6-9H2,(H,26,29,30)
InChIKeyCTEMCWNEKIBUGH-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.33
Rot. Bonds3

About 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756956) has the molecular formula C18H16F3N7O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76756956
Molecular FormulaC18H16F3N7O2S
Molecular Weight451.43 g/mol
Exact Mass451.10
IUPAC Name5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C18H16F3N7O2S/c19-18(20,21)13-3-5-23-16(25-13)28-7-1-6-27(8-9-28)15-22-4-2-11(24-15)10-12-14(29)26-17(30)31-12/h2-5,10H,1,6-9H2,(H,26,29,30)
InChIKeyCTEMCWNEKIBUGH-UHFFFAOYSA-N
XLogP2.33
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756956) is 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CTEMCWNEKIBUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2S/c19-18(20,21)13-3-5-23-16(25-13)28-7-1-6-27(8-9-28)15-22-4-2-11(24-15)10-12-14(29)26-17(30)31-12/h2-5,10H,1,6-9H2,(H,26,29,30).
What are the key properties of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 451.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).