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

C17H14F3N5O2S — CID 11502414

IUPAC(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)9-3-5-25(6-4-9)14-13-11(21-8-22-14)2-1-10(23-13)7-12-15(26)24-16(27)28-12/h1-2,7-9H,3-6H2,(H,24,26,27)/b12-7-
InChIKeySHJWCNWPFZYSSY-GHXNOFRVSA-N
MW409.39 g/mol
LogP3.13
Rot. Bonds2

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

(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11502414) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11502414
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)9-3-5-25(6-4-9)14-13-11(21-8-22-14)2-1-10(23-13)7-12-15(26)24-16(27)28-12/h1-2,7-9H,3-6H2,(H,24,26,27)/b12-7-
InChIKeySHJWCNWPFZYSSY-GHXNOFRVSA-N
XLogP3.13
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
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-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11502414) is (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc3ncnc(N4CCC(C(F)(F)F)CC4)c3n2)S1.
What is the InChIKey of (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SHJWCNWPFZYSSY-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c18-17(19,20)9-3-5-25(6-4-9)14-13-11(21-8-22-14)2-1-10(23-13)7-12-15(26)24-16(27)28-12/h1-2,7-9H,3-6H2,(H,24,26,27)/b12-7-.
What are the key properties of (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11502414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).