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

C19H20N6O3S — CID 137291346

IUPAC[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2nccs2)C(CO)C1
InChIInChI=1S/C19H20N6O3S/c20-17-15(9-14(22-23-17)13-3-1-2-4-16(13)27)24-6-7-25(12(10-24)11-26)19(28)18-21-5-8-29-18/h1-5,8-9,12,26-27H,6-7,10-11H2,(H2,20,23)
InChIKeySNDMSVMNQIFDAE-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-2-yl)methanone

[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 137291346) 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-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID137291346
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-2-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2nccs2)C(CO)C1
InChIInChI=1S/C19H20N6O3S/c20-17-15(9-14(22-23-17)13-3-1-2-4-16(13)27)24-6-7-25(12(10-24)11-26)19(28)18-21-5-8-29-18/h1-5,8-9,12,26-27H,6-7,10-11H2,(H2,20,23)
InChIKeySNDMSVMNQIFDAE-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

(2S,4R)-1-((S)-2-(2-(4-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
CID 156168451
US10308614, Example 126
CID 137029379
2-(6-Amino-5-(8-(thiazol-
CID 137029461
US10308614, Example 143
CID 137029462
US10308614, Example 138
CID 137029488
2-[4-[3-amino-6-(5-fluoro-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]acetamide
CID 161968586
(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156168684
N-[1-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]butan-2-yl]-1,3-thiazole-5-carboxamide
CID 137029484
2-[6-Amino-5-[2-(1,3-thiazol-2-ylamino)butylamino]pyridazin-3-yl]phenol
CID 137029577
CID 156113155
CID 156113155
(2S,4R)-1-[(2S)-2-[[(2R)-2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156113249
(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156113265

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-2-yl)methanone?
The IUPAC name of [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 137291346) is [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-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-2-yl)methanone?
The canonical SMILES for [4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone is Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)c2nccs2)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-2-yl)methanone?
The InChIKey is SNDMSVMNQIFDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-17-15(9-14(22-23-17)13-3-1-2-4-16(13)27)24-6-7-25(12(10-24)11-26)19(28)18-21-5-8-29-18/h1-5,8-9,12,26-27H,6-7,10-11H2,(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-2-yl)methanone?
[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]-(1,3-thiazol-2-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-2-yl)methanone is sourced from PubChem (CID 137291346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).