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

C18H25N5O2S — CID 174794698

IUPAC2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCN(C)CC1CCCN(c2nccc(/C=C3\SCNC3C(=O)C=O)n2)C1
InChIInChI=1S/C18H25N5O2S/c1-22(2)9-13-4-3-7-23(10-13)18-19-6-5-14(21-18)8-16-17(15(25)11-24)20-12-26-16/h5-6,8,11,13,17,20H,3-4,7,9-10,12H2,1-2H3/b16-8-
InChIKeyJYZLNRYUTGJWTL-PXNMLYILSA-N
MW375.50 g/mol
LogP1.03
Rot. Bonds6

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

2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174794698) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174794698
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCN(C)CC1CCCN(c2nccc(/C=C3\SCNC3C(=O)C=O)n2)C1
InChIInChI=1S/C18H25N5O2S/c1-22(2)9-13-4-3-7-23(10-13)18-19-6-5-14(21-18)8-16-17(15(25)11-24)20-12-26-16/h5-6,8,11,13,17,20H,3-4,7,9-10,12H2,1-2H3/b16-8-
InChIKeyJYZLNRYUTGJWTL-PXNMLYILSA-N
XLogP1.03
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58312696
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(5Z)-5-[[2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 58313026
2-[(5Z)-5-[[5-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
CID 174707638
(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312832
tert-butyl N-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methyl]carbamate
CID 58312863
[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid
CID 71087497
2-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]acetic acid
CID 55104995
2-hydroxy-5-[[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-one
CID 123649232
[1-[4-[(Z)-1,3-thiazolidin-5-ylidenemethyl]pyrimidin-2-yl]piperidin-4-yl]methanamine
CID 141310548
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (CID 174794698) is 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is CN(C)CC1CCCN(c2nccc(/C=C3\SCNC3C(=O)C=O)n2)C1.
What is the InChIKey of 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is JYZLNRYUTGJWTL-PXNMLYILSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-22(2)9-13-4-3-7-23(10-13)18-19-6-5-14(21-18)8-16-17(15(25)11-24)20-12-26-16/h5-6,8,11,13,17,20H,3-4,7,9-10,12H2,1-2H3/b16-8-.
What are the key properties of 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 375.50 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174794698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).