(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C24H25N5O2S — CID 58312775

IUPAC(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCC4=Nc5ccccc5C4)CC3)n2)S1
InChIInChI=1S/C24H25N5O2S/c30-21-13-23(31)32-22(21)12-18-5-8-26-24(28-18)29-9-6-16(7-10-29)14-25-15-19-11-17-3-1-2-4-20(17)27-19/h1-5,8,12,16,25H,6-7,9-11,13-15H2/b22-12-
InChIKeyAXNKKORVDJCLDD-UUYOSTAYSA-N
MW447.56 g/mol
LogP3.18
Rot. Bonds6

About (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312775) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID58312775
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCC4=Nc5ccccc5C4)CC3)n2)S1
InChIInChI=1S/C24H25N5O2S/c30-21-13-23(31)32-22(21)12-18-5-8-26-24(28-18)29-9-6-16(7-10-29)14-25-15-19-11-17-3-1-2-4-20(17)27-19/h1-5,8,12,16,25H,6-7,9-11,13-15H2/b22-12-
InChIKeyAXNKKORVDJCLDD-UUYOSTAYSA-N
XLogP3.18
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312752
5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144921
(5E)-5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077850
(5Z)-5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312932
5-[[2-[4-[(quinolin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756967
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
(5Z)-5-[[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312796
(5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 159024322
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(5Z)-5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571662
5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145004

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312775) is (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCC4=Nc5ccccc5C4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is AXNKKORVDJCLDD-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c30-21-13-23(31)32-22(21)12-18-5-8-26-24(28-18)29-9-6-16(7-10-29)14-25-15-19-11-17-3-1-2-4-20(17)27-19/h1-5,8,12,16,25H,6-7,9-11,13-15H2/b22-12-.
What are the key properties of (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 447.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).