1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid

C25H26ClN5O4S — CID 70880977

IUPAC1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2c(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cnn(-c3ccccc3)c2=O)C1
InChIInChI=1S/C25H26ClN5O4S/c26-21-9-8-20(36-21)23(32)29-13-11-28(12-14-29)19-15-27-31(18-6-2-1-3-7-18)24(33)22(19)30-10-4-5-17(16-30)25(34)35/h1-3,6-9,15,17H,4-5,10-14,16H2,(H,34,35)
InChIKeyZKMICKIASUOUPG-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.21
Rot. Bonds5

About 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid

1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid (PubChem CID 70880977) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid
PubChem CID70880977
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Name1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2c(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cnn(-c3ccccc3)c2=O)C1
InChIInChI=1S/C25H26ClN5O4S/c26-21-9-8-20(36-21)23(32)29-13-11-28(12-14-29)19-15-27-31(18-6-2-1-3-7-18)24(33)22(19)30-10-4-5-17(16-30)25(34)35/h1-3,6-9,15,17H,4-5,10-14,16H2,(H,34,35)
InChIKeyZKMICKIASUOUPG-UHFFFAOYSA-N
XLogP3.21
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 122334960
1-[5-chloro-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]piperidine-3-carboxylic acid
CID 122051215
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid
CID 67620401
4-chloro-2-phenyl-5-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 119270199
4-bromo-5-[(3S)-3-methylpiperidin-1-yl]-2-phenylpyridazin-3-one
CID 35140111
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343810
2-benzyl-5-[(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 95116029
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
5-[4-(2-bromo-4-fluorobenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 26701139

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid (CID 70880977) is 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2c(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cnn(-c3ccccc3)c2=O)C1.
What is the InChIKey of 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is ZKMICKIASUOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c26-21-9-8-20(36-21)23(32)29-13-11-28(12-14-29)19-15-27-31(18-6-2-1-3-7-18)24(33)22(19)30-10-4-5-17(16-30)25(34)35/h1-3,6-9,15,17H,4-5,10-14,16H2,(H,34,35).
What are the key properties of 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid?
1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 528.03 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70880977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).