[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone

C19H20N6O3S — CID 137029462

IUPAC[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2cncs2)C(CO)C1
InChIInChI=1S/C19H20N6O3S/c20-18-15(7-14(22-23-18)13-3-1-2-4-16(13)27)24-5-6-25(12(9-24)10-26)19(28)17-8-21-11-29-17/h1-4,7-8,11-12,26-27H,5-6,9-10H2,(H2,20,23)
InChIKeyJHRGZYTZACMRJO-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.21
Rot. Bonds4

About [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone

[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 137029462) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID137029462
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2cncs2)C(CO)C1
InChIInChI=1S/C19H20N6O3S/c20-18-15(7-14(22-23-18)13-3-1-2-4-16(13)27)24-5-6-25(12(9-24)10-26)19(28)17-8-21-11-29-17/h1-4,7-8,11-12,26-27H,5-6,9-10H2,(H2,20,23)
InChIKeyJHRGZYTZACMRJO-UHFFFAOYSA-N
XLogP1.21
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

US10308614, Example 126
CID 137029379
2-(6-Amino-5-(8-(thiazol-
CID 137029461
US10308614, Example 138
CID 137029488
N-[1-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]butan-2-yl]-1,3-thiazole-5-carboxamide
CID 137029484
[4-[3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 137291346
2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 159141284
3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
CID 159725998
N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 170628614
N-(3-hydroxy-2,6-dimethylphenyl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-methylpyrazol-3-yl]amino]-1,3-thiazole-5-carboxamide
CID 172310498

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 137029462) is [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone is Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2cncs2)C(CO)C1.
What is the InChIKey of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is JHRGZYTZACMRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-18-15(7-14(22-23-18)13-3-1-2-4-16(13)27)24-5-6-25(12(9-24)10-26)19(28)17-8-21-11-29-17/h1-4,7-8,11-12,26-27H,5-6,9-10H2,(H2,20,23).
What are the key properties of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone?
[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 412.48 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 137029462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).