2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile

C19H24N6O4S — CID 157081346

IUPAC2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESCc1c(N[C@@H](C)COCCC(=O)N2CCC(Oc3ncc(C#N)s3)C2)cn[nH]c1=O
InChIInChI=1S/C19H24N6O4S/c1-12(23-16-9-22-24-18(27)13(16)2)11-28-6-4-17(26)25-5-3-14(10-25)29-19-21-8-15(7-20)30-19/h8-9,12,14H,3-6,10-11H2,1-2H3,(H2,23,24,27)/t12-,14?/m0/s1
InChIKeyADOWHQNXISDVNW-NBFOIZRFSA-N
MW432.51 g/mol
LogP1.29
Rot. Bonds9

About 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile

2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (PubChem CID 157081346) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
PubChem CID157081346
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESCc1c(N[C@@H](C)COCCC(=O)N2CCC(Oc3ncc(C#N)s3)C2)cn[nH]c1=O
InChIInChI=1S/C19H24N6O4S/c1-12(23-16-9-22-24-18(27)13(16)2)11-28-6-4-17(26)25-5-3-14(10-25)29-19-21-8-15(7-20)30-19/h8-9,12,14H,3-6,10-11H2,1-2H3,(H2,23,24,27)/t12-,14?/m0/s1
InChIKeyADOWHQNXISDVNW-NBFOIZRFSA-N
XLogP1.29
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (CID 157081346) is 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is Cc1c(N[C@@H](C)COCCC(=O)N2CCC(Oc3ncc(C#N)s3)C2)cn[nH]c1=O.
What is the InChIKey of 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The InChIKey is ADOWHQNXISDVNW-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-12(23-16-9-22-24-18(27)13(16)2)11-28-6-4-17(26)25-5-3-14(10-25)29-19-21-8-15(7-20)30-19/h8-9,12,14H,3-6,10-11H2,1-2H3,(H2,23,24,27)/t12-,14?/m0/s1.
What are the key properties of 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile has a molecular weight of 432.51 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157081346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).