4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide

C27H28N4OS — CID 42878260

IUPAC4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide
SMILESO=C(NCCc1cccs1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H28N4OS/c32-27(28-15-12-22-9-6-18-33-22)25-23-10-4-5-11-24(23)26(30-29-25)31-16-13-21(14-17-31)19-20-7-2-1-3-8-20/h1-11,18,21H,12-17,19H2,(H,28,32)
InChIKeyHJOMXTZKUGUYBI-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.12
Rot. Bonds7

About 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide

4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide (PubChem CID 42878260) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide
PubChem CID42878260
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide
SMILESO=C(NCCc1cccs1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H28N4OS/c32-27(28-15-12-22-9-6-18-33-22)25-23-10-4-5-11-24(23)26(30-29-25)31-16-13-21(14-17-31)19-20-7-2-1-3-8-20/h1-11,18,21H,12-17,19H2,(H,28,32)
InChIKeyHJOMXTZKUGUYBI-UHFFFAOYSA-N
XLogP5.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690720
4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)phthalazine-1-carboxamide
CID 42690736
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969
6-(4-benzylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 1448003
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690916
N-(2-thiophen-2-ylethyl)-1-(2-thiophen-2-ylquinazolin-4-yl)piperidine-4-carboxamide
CID 133277456
4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690654
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78835231
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
2-phenyl-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289456
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide (CID 42878260) is 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide is O=C(NCCc1cccs1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide?
The InChIKey is HJOMXTZKUGUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c32-27(28-15-12-22-9-6-18-33-22)25-23-10-4-5-11-24(23)26(30-29-25)31-16-13-21(14-17-31)19-20-7-2-1-3-8-20/h1-11,18,21H,12-17,19H2,(H,28,32).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide?
4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 42878260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).