(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C16H18F3N5O2S — CID 88931955

IUPAC(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNCC1CCN(c2nc(/C=C3\SC(=O)NC3=O)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N5O2S/c1-20-8-9-2-4-24(5-3-9)14-21-10(7-12(22-14)16(17,18)19)6-11-13(25)23-15(26)27-11/h6-7,9,20H,2-5,8H2,1H3,(H,23,25,26)/b11-6-
InChIKeyCGHQHIPONODTBN-WDZFZDKYSA-N
MW401.41 g/mol
LogP2.26
Rot. Bonds4

About (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88931955) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID88931955
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCNCC1CCN(c2nc(/C=C3\SC(=O)NC3=O)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N5O2S/c1-20-8-9-2-4-24(5-3-9)14-21-10(7-12(22-14)16(17,18)19)6-11-13(25)23-15(26)27-11/h6-7,9,20H,2-5,8H2,1H3,(H,23,25,26)/b11-6-
InChIKeyCGHQHIPONODTBN-WDZFZDKYSA-N
XLogP2.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88931955) is (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CNCC1CCN(c2nc(/C=C3\SC(=O)NC3=O)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CGHQHIPONODTBN-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-20-8-9-2-4-24(5-3-9)14-21-10(7-12(22-14)16(17,18)19)6-11-13(25)23-15(26)27-11/h6-7,9,20H,2-5,8H2,1H3,(H,23,25,26)/b11-6-.
What are the key properties of (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-(methylaminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88931955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).