(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C16H21N5O2S — CID 53250342

IUPAC(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-20(2)10-11-4-7-21(8-5-11)15-17-6-3-12(18-15)9-13-14(22)19-16(23)24-13/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,19,22,23)/b13-9-
InChIKeyLDHLSTSVUUCDNW-LCYFTJDESA-N
MW347.44 g/mol
LogP1.58
Rot. Bonds4

About (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 53250342) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID53250342
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-20(2)10-11-4-7-21(8-5-11)15-17-6-3-12(18-15)9-13-14(22)19-16(23)24-13/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,19,22,23)/b13-9-
InChIKeyLDHLSTSVUUCDNW-LCYFTJDESA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.58
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-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 53250342) is (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.
What is the InChIKey of (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LDHLSTSVUUCDNW-LCYFTJDESA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20(2)10-11-4-7-21(8-5-11)15-17-6-3-12(18-15)9-13-14(22)19-16(23)24-13/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,19,22,23)/b13-9-.
What are the key properties of (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 347.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 53250342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).