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

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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).