N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide

C19H19N7O3S — CID 76757013

IUPACN-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNC(=O)c4cnccn4)CC3)n2)S1
InChIInChI=1S/C19H19N7O3S/c27-16(14-11-20-5-6-21-14)23-10-12-2-7-26(8-3-12)18-22-4-1-13(24-18)9-15-17(28)25-19(29)30-15/h1,4-6,9,11-12H,2-3,7-8,10H2,(H,23,27)(H,25,28,29)
InChIKeyOMQUSLNEHDZZPD-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.24
Rot. Bonds5

About N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide

N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 76757013) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID76757013
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC NameN-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNC(=O)c4cnccn4)CC3)n2)S1
InChIInChI=1S/C19H19N7O3S/c27-16(14-11-20-5-6-21-14)23-10-12-2-7-26(8-3-12)18-22-4-1-13(24-18)9-15-17(28)25-19(29)30-15/h1,4-6,9,11-12H,2-3,7-8,10H2,(H,23,27)(H,25,28,29)
InChIKeyOMQUSLNEHDZZPD-UHFFFAOYSA-N
XLogP1.24
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
(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-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123919815
5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144844
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062163

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide (CID 76757013) is N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNC(=O)c4cnccn4)CC3)n2)S1.
What is the InChIKey of N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is OMQUSLNEHDZZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c27-16(14-11-20-5-6-21-14)23-10-12-2-7-26(8-3-12)18-22-4-1-13(24-18)9-15-17(28)25-19(29)30-15/h1,4-6,9,11-12H,2-3,7-8,10H2,(H,23,27)(H,25,28,29).
What are the key properties of N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide?
N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 76757013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).