5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione

C28H27N6O4S+ — CID 123996059

IUPAC5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione
SMILESC=[N+]1C(=O)SC(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)C1=O
InChIInChI=1S/C28H27N6O4S/c1-33-26(35)25(39-28(33)36)14-20-7-10-30-27(32-20)34-11-8-18(9-12-34)15-29-16-21-3-2-4-22(31-21)19-5-6-23-24(13-19)38-17-37-23/h2-7,10,13-14,18,29H,1,8-9,11-12,15-17H2/q+1
InChIKeyLHRPKHXFKDIQEC-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.72
Rot. Bonds7

About 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione

5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione (PubChem CID 123996059) has the molecular formula C28H27N6O4S+ and a molecular weight of 543.63 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione
PubChem CID123996059
Molecular FormulaC28H27N6O4S+
Molecular Weight543.63 g/mol
Exact Mass543.18
IUPAC Name5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione
SMILESC=[N+]1C(=O)SC(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)C1=O
InChIInChI=1S/C28H27N6O4S/c1-33-26(35)25(39-28(33)36)14-20-7-10-30-27(32-20)34-11-8-18(9-12-34)15-29-16-21-3-2-4-22(31-21)19-5-6-23-24(13-19)38-17-37-23/h2-7,10,13-14,18,29H,1,8-9,11-12,15-17H2/q+1
InChIKeyLHRPKHXFKDIQEC-UHFFFAOYSA-N
XLogP3.72
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione with MolForge

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Related Compounds

2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One
CID 53326866
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
2-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-1-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide
CID 11531856
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]acetamide
CID 11582528
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
CID 11596038
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
CID 11646596
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-2-piperidineacetamide
CID 16115606
N-[(1,3-benzodioxol-5-yl)methyl]-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(methylcarbonyl)-2-piperazineacetamide
CID 16115610
(7S)-2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 53389527
2-[3-(3,4-Dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 53628878

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione (CID 123996059) is 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione is C=[N+]1C(=O)SC(=Cc2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)C1=O.
What is the InChIKey of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione?
The InChIKey is LHRPKHXFKDIQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N6O4S/c1-33-26(35)25(39-28(33)36)14-20-7-10-30-27(32-20)34-11-8-18(9-12-34)15-29-16-21-3-2-4-22(31-21)19-5-6-23-24(13-19)38-17-37-23/h2-7,10,13-14,18,29H,1,8-9,11-12,15-17H2/q+1.
What are the key properties of 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione?
5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione has a molecular weight of 543.63 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-3-methylidene-1,3-thiazolidin-3-ium-2,4-dione is sourced from PubChem (CID 123996059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).