(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one

C18H18N6O2S — CID 50944073

IUPAC(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1
InChIInChI=1S/C18H18N6O2S/c19-18-23-17(26)14(27-18)8-11-7-13(16(25)22-9-11)12-1-2-15(21-10-12)24-5-3-20-4-6-24/h1-2,7-10,20H,3-6H2,(H,22,25)(H2,19,23,26)/b14-8+
InChIKeyBRYJBRLRAMEQPS-RIYZIHGNSA-N
MW382.45 g/mol
LogP0.78
Rot. Bonds3

About (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 50944073) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one
PubChem CID50944073
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1
InChIInChI=1S/C18H18N6O2S/c19-18-23-17(26)14(27-18)8-11-7-13(16(25)22-9-11)12-1-2-15(21-10-12)24-5-3-20-4-6-24/h1-2,7-10,20H,3-6H2,(H,22,25)(H2,19,23,26)/b14-8+
InChIKeyBRYJBRLRAMEQPS-RIYZIHGNSA-N
XLogP0.78
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one (CID 50944073) is (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1.
What is the InChIKey of (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is BRYJBRLRAMEQPS-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H18N6O2S/c19-18-23-17(26)14(27-18)8-11-7-13(16(25)22-9-11)12-1-2-15(21-10-12)24-5-3-20-4-6-24/h1-2,7-10,20H,3-6H2,(H,22,25)(H2,19,23,26)/b14-8+.
What are the key properties of (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 382.45 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[6-oxo-5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyridin-3-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 50944073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).