N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

C23H20N6O2S — CID 143708761

IUPACN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1sc(-c2cnccn2)nc1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C23H20N6O2S/c1-14-21(32-23(28-14)19-13-26-9-10-27-19)22(31)29-18(16-6-2-3-7-20(16)30)11-17(24)15-5-4-8-25-12-15/h2-10,12-13,18,24,30H,11H2,1H3,(H,29,31)/b24-17-
InChIKeyGVSDHRDYCZHODS-ULJHMMPZSA-N
MW444.52 g/mol
LogP3.94
Rot. Bonds7

About N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 143708761) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID143708761
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
SMILES[H]/N=C(/CC(NC(=O)c1sc(-c2cnccn2)nc1C)c1ccccc1O)c1cccnc1
InChIInChI=1S/C23H20N6O2S/c1-14-21(32-23(28-14)19-13-26-9-10-27-19)22(31)29-18(16-6-2-3-7-20(16)30)11-17(24)15-5-4-8-25-12-15/h2-10,12-13,18,24,30H,11H2,1H3,(H,29,31)/b24-17-
InChIKeyGVSDHRDYCZHODS-ULJHMMPZSA-N
XLogP3.94
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (CID 143708761) is N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is [H]/N=C(/CC(NC(=O)c1sc(-c2cnccn2)nc1C)c1ccccc1O)c1cccnc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is GVSDHRDYCZHODS-ULJHMMPZSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-14-21(32-23(28-14)19-13-26-9-10-27-19)22(31)29-18(16-6-2-3-7-20(16)30)11-17(24)15-5-4-8-25-12-15/h2-10,12-13,18,24,30H,11H2,1H3,(H,29,31)/b24-17-.
What are the key properties of N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143708761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).