(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H22FN5O2S — CID 58312801

IUPAC(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1
InChIInChI=1S/C21H22FN5O2S/c22-15-4-5-16(24-13-15)3-1-2-14-7-10-27(11-8-14)20-23-9-6-17(25-20)12-18-19(28)26-21(29)30-18/h4-6,9,12-14H,1-3,7-8,10-11H2,(H,26,28,29)/b18-12-
InChIKeyFDJJYUSOJGRQSH-PDGQHHTCSA-N
MW427.51 g/mol
LogP3.57
Rot. Bonds6

About (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312801) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312801
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1
InChIInChI=1S/C21H22FN5O2S/c22-15-4-5-16(24-13-15)3-1-2-14-7-10-27(11-8-14)20-23-9-6-17(25-20)12-18-19(28)26-21(29)30-18/h4-6,9,12-14H,1-3,7-8,10-11H2,(H,26,28,29)/b18-12-
InChIKeyFDJJYUSOJGRQSH-PDGQHHTCSA-N
XLogP3.57
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.57
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'}

Analyze (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[4-[4-(trifluoromethyl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11502414
(5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58313037
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
(E)-N-(5-(3-oxo-3-(3-(pyridin-2-yl)pyrrolidin-1-yl)prop-1-en-1-yl)pyridin-2-yl)acetamide
CID 122243064
1-{4-[6-(4-Trifluoromethyl-pyridin-2-ylamino)-2-(3-trifluoromethyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 86342481
1-{4-[2-((R)-2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685219
1-{3-[2-(3,3-Difluoro-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-2,2-difluoro-ethanone
CID 117685235
1-{4-[2-(3,4-Difluoro-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685554
1-{3-[6-(4-Methyl-pyridin-2-ylamino)-2-piperidin-1-yl-pyrimidin-4-yl]-pyrrolidin-1-yl}-ethanone
CID 86342416
1-[3-(5-Pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16671928
1-[3-[2-(4-Fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140054
4-(1-acetylpiperidin-3-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 53140088

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312801) is (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(F)cn4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FDJJYUSOJGRQSH-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c22-15-4-5-16(24-13-15)3-1-2-14-7-10-27(11-8-14)20-23-9-6-17(25-20)12-18-19(28)26-21(29)30-18/h4-6,9,12-14H,1-3,7-8,10-11H2,(H,26,28,29)/b18-12-.
What are the key properties of (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).