(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H22I2N6O2S2 — CID 130371862

IUPAC(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3C[C@@H](I)C(CNCc4cccc(-c5ccsc5)n4)[C@@H](I)C3)n2)S1
InChIInChI=1S/C24H22I2N6O2S2/c25-18-11-32(23-28-6-4-15(30-23)8-21-22(33)31-24(34)36-21)12-19(26)17(18)10-27-9-16-2-1-3-20(29-16)14-5-7-35-13-14/h1-8,13,17-19,27H,9-12H2,(H,31,33,34)/b21-8-/t17?,18-,19+
InChIKeyYOPHOYVKVIUYQW-JPNSXPDLSA-N
MW744.42 g/mol
LogP4.76
Rot. Bonds7

About (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 130371862) has the molecular formula C24H22I2N6O2S2 and a molecular weight of 744.42 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID130371862
Molecular FormulaC24H22I2N6O2S2
Molecular Weight744.42 g/mol
Exact Mass743.93
IUPAC Name(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3C[C@@H](I)C(CNCc4cccc(-c5ccsc5)n4)[C@@H](I)C3)n2)S1
InChIInChI=1S/C24H22I2N6O2S2/c25-18-11-32(23-28-6-4-15(30-23)8-21-22(33)31-24(34)36-21)12-19(26)17(18)10-27-9-16-2-1-3-20(29-16)14-5-7-35-13-14/h1-8,13,17-19,27H,9-12H2,(H,31,33,34)/b21-8-/t17?,18-,19+
InChIKeyYOPHOYVKVIUYQW-JPNSXPDLSA-N
XLogP4.76
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66570914
5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062430
(5E)-5-[[2-[4-[[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077769
5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76756926
5-[[2-[4-[[(5-fluoro-2-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062370
5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062388
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(5E)-5-[[2-[4-[2-[(6-thiophen-2-yl-2-pyridinyl)methylamino]ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077775
(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077778
(5Z)-5-[[2-[4-[[[6-(2,6-difluoro-4-pyridinyl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 130363926
(5E)-5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077850
5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144921

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 130371862) is (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3C[C@@H](I)C(CNCc4cccc(-c5ccsc5)n4)[C@@H](I)C3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YOPHOYVKVIUYQW-JPNSXPDLSA-N. The full InChI is InChI=1S/C24H22I2N6O2S2/c25-18-11-32(23-28-6-4-15(30-23)8-21-22(33)31-24(34)36-21)12-19(26)17(18)10-27-9-16-2-1-3-20(29-16)14-5-7-35-13-14/h1-8,13,17-19,27H,9-12H2,(H,31,33,34)/b21-8-/t17?,18-,19+.
What are the key properties of (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 744.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[(3S,5R)-3,5-diiodo-4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130371862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).