5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one

C20H27N5O3S — CID 129325080

IUPAC5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESCC(C)c1nc(C(=O)N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cs1
InChIInChI=1S/C20H27N5O3S/c1-13(2)19-22-17(12-29-19)20(28)24-6-3-4-14(10-24)25-18(27)8-15(9-21-25)23-7-5-16(26)11-23/h8-9,12-14,16,26H,3-7,10-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyWAGGGTAGHZKNQQ-ZBFHGGJFSA-N
MW417.54 g/mol
LogP1.87
Rot. Bonds4

About 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one (PubChem CID 129325080) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
PubChem CID129325080
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
SMILESCC(C)c1nc(C(=O)N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cs1
InChIInChI=1S/C20H27N5O3S/c1-13(2)19-22-17(12-29-19)20(28)24-6-3-4-14(10-24)25-18(27)8-15(9-21-25)23-7-5-16(26)11-23/h8-9,12-14,16,26H,3-7,10-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyWAGGGTAGHZKNQQ-ZBFHGGJFSA-N
XLogP1.87
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one (CID 129325080) is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one is CC(C)c1nc(C(=O)N2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cs1.
What is the InChIKey of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
The InChIKey is WAGGGTAGHZKNQQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-13(2)19-22-17(12-29-19)20(28)24-6-3-4-14(10-24)25-18(27)8-15(9-21-25)23-7-5-16(26)11-23/h8-9,12-14,16,26H,3-7,10-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one?
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one has a molecular weight of 417.54 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129325080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).