ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate

C21H24ClN3O3S — CID 97240402

IUPACethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CCCN(C(=O)c2ccc(Sc3ccccc3Cl)nn2)C1
InChIInChI=1S/C21H24ClN3O3S/c1-2-28-20(26)12-9-15-6-5-13-25(14-15)21(27)17-10-11-19(24-23-17)29-18-8-4-3-7-16(18)22/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3/t15-/m1/s1
InChIKeyOCBWUZFHKJNOAE-OAHLLOKOSA-N
MW433.96 g/mol
LogP4.48
Rot. Bonds7

About ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate

ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate (PubChem CID 97240402) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate
PubChem CID97240402
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Nameethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1CCCN(C(=O)c2ccc(Sc3ccccc3Cl)nn2)C1
InChIInChI=1S/C21H24ClN3O3S/c1-2-28-20(26)12-9-15-6-5-13-25(14-15)21(27)17-10-11-19(24-23-17)29-18-8-4-3-7-16(18)22/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3/t15-/m1/s1
InChIKeyOCBWUZFHKJNOAE-OAHLLOKOSA-N
XLogP4.48
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate (CID 97240402) is ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate is CCOC(=O)CC[C@H]1CCCN(C(=O)c2ccc(Sc3ccccc3Cl)nn2)C1.
What is the InChIKey of ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate?
The InChIKey is OCBWUZFHKJNOAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-2-28-20(26)12-9-15-6-5-13-25(14-15)21(27)17-10-11-19(24-23-17)29-18-8-4-3-7-16(18)22/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate?
ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate has a molecular weight of 433.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-1-[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 97240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).