(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid

C19H21N3O4S — CID 52898523

IUPAC(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)N3CCC[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C19H21N3O4S/c1-27-15-6-4-13(5-7-15)16-8-9-17(23)22(20-16)12-18(24)21-10-2-3-14(11-21)19(25)26/h4-9,14H,2-3,10-12H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAODNHTBEBNRWFZ-AWEZNQCLSA-N
MW387.46 g/mol
LogP1.96
Rot. Bonds5

About (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 52898523) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID52898523
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(-c2ccc(=O)n(CC(=O)N3CCC[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C19H21N3O4S/c1-27-15-6-4-13(5-7-15)16-8-9-17(23)22(20-16)12-18(24)21-10-2-3-14(11-21)19(25)26/h4-9,14H,2-3,10-12H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAODNHTBEBNRWFZ-AWEZNQCLSA-N
XLogP1.96
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 95389667
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
6-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7664521
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
6-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 7664527
(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254766
6-chloro-2-[2-oxo-2-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 42567357
N-(1-benzylpiperidin-4-yl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53368776
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
6-(4-methylsulfanylphenyl)-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyridazin-3-one
CID 96557622

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (CID 52898523) is (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCC[C@H](C(=O)O)C3)n2)cc1.
What is the InChIKey of (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is AODNHTBEBNRWFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27-15-6-4-13(5-7-15)16-8-9-17(23)22(20-16)12-18(24)21-10-2-3-14(11-21)19(25)26/h4-9,14H,2-3,10-12H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 52898523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).