4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

C15H20N4O2S — CID 111825512

IUPAC4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(-c2nc(CN3CC[C@H](O)C3)cs2)c1C
InChIInChI=1S/C15H20N4O2S/c1-9-10(2)17-18(3)15(21)13(9)14-16-11(8-22-14)6-19-5-4-12(20)7-19/h8,12,20H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyQYQYGOGBMBNUMW-LBPRGKRZSA-N
MW320.42 g/mol
LogP1.09
Rot. Bonds3

About 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one (PubChem CID 111825512) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.

Molecular Properties

Compound Name4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
PubChem CID111825512
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)c(-c2nc(CN3CC[C@H](O)C3)cs2)c1C
InChIInChI=1S/C15H20N4O2S/c1-9-10(2)17-18(3)15(21)13(9)14-16-11(8-22-14)6-19-5-4-12(20)7-19/h8,12,20H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyQYQYGOGBMBNUMW-LBPRGKRZSA-N
XLogP1.09
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-ol
CID 55130969
2,5,6-trimethyl-4-[4-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one;dihydrochloride
CID 120871062
2,5,6-trimethyl-4-[4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 167807797
4-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 111334097
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 60645207
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 111123110
4-chloro-N-[(3R,4S)-4-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 146041162
(3S)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 29231219
2,5,6-trimethyl-4-[4-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 75457147
2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496477
3-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 114511212

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The IUPAC name of 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one (CID 111825512) is 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.
What is the SMILES notation for 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The canonical SMILES for 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is Cc1nn(C)c(=O)c(-c2nc(CN3CC[C@H](O)C3)cs2)c1C.
What is the InChIKey of 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The InChIKey is QYQYGOGBMBNUMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-9-10(2)17-18(3)15(21)13(9)14-16-11(8-22-14)6-19-5-4-12(20)7-19/h8,12,20H,4-7H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one has a molecular weight of 320.42 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is sourced from PubChem (CID 111825512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).