N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide

C19H20N6O3S — CID 66571664

IUPACN'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide
SMILESN/C(=N\CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1ccco1
InChIInChI=1S/C19H20N6O3S/c20-16(14-2-1-9-28-14)22-11-12-4-7-25(8-5-12)18-21-6-3-13(23-18)10-15-17(26)24-19(27)29-15/h1-3,6,9-10,12H,4-5,7-8,11H2,(H2,20,22)(H,24,26,27)/b15-10-
InChIKeyFQTRZIQAYPYECV-GDNBJRDFSA-N
MW412.48 g/mol
LogP2.02
Rot. Bonds5

About N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide

N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide (PubChem CID 66571664) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide
PubChem CID66571664
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide
SMILESN/C(=N\CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1ccco1
InChIInChI=1S/C19H20N6O3S/c20-16(14-2-1-9-28-14)22-11-12-4-7-25(8-5-12)18-21-6-3-13(23-18)10-15-17(26)24-19(27)29-15/h1-3,6,9-10,12H,4-5,7-8,11H2,(H2,20,22)(H,24,26,27)/b15-10-
InChIKeyFQTRZIQAYPYECV-GDNBJRDFSA-N
XLogP2.02
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N'-[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]furan-2-carboximidamide
CID 123750989
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
5-[[2-[4-[[[2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123740348
5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144916
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5E)-5-[[2-[4-[[[6-(furan-2-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077841
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(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
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-[3-(4-fluorophenyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 159813021

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide?
The IUPAC name of N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide (CID 66571664) is N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide.
What is the SMILES notation for N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide?
The canonical SMILES for N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide is N/C(=N\CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1ccco1.
What is the InChIKey of N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide?
The InChIKey is FQTRZIQAYPYECV-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-16(14-2-1-9-28-14)22-11-12-4-7-25(8-5-12)18-21-6-3-13(23-18)10-15-17(26)24-19(27)29-15/h1-3,6,9-10,12H,4-5,7-8,11H2,(H2,20,22)(H,24,26,27)/b15-10-.
What are the key properties of N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide?
N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide has a molecular weight of 412.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide is sourced from PubChem (CID 66571664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).