[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C23H20N4OS — CID 2951813

IUPAC[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C23H20N4OS/c28-23(20-11-6-16-29-20)27-14-12-26(13-15-27)22-19-10-5-4-9-18(19)21(24-25-22)17-7-2-1-3-8-17/h1-11,16H,12-15H2
InChIKeyNZMPJXCOZWTZBJ-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.32
Rot. Bonds3

About [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2951813) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2951813
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C23H20N4OS/c28-23(20-11-6-16-29-20)27-14-12-26(13-15-27)22-19-10-5-4-9-18(19)21(24-25-22)17-7-2-1-3-8-17/h1-11,16H,12-15H2
InChIKeyNZMPJXCOZWTZBJ-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374
{4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl}(thiophen-2-yl)methanone
CID 6407377
(S)-(2-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46871826
(R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46871827
(R)-(2-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46890935
(S)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46890990
1-(4-Benzoylpiperazin-1-yl)-4-(4-methylphenyl)phthalazine
CID 2952255
2-[4-(4-Methylpiperazinyl)phthalazinyl]thiophene
CID 6401101
(4-(4-(4-Fluorophenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891045
Phenyl(4-(4-o-tolylphthalazin-1-yl)piperazin-1-yl)methanone
CID 46891104
1-(4-Methyl-1-piperidinyl)-4-(2-thienyl)phthalazine
CID 6401102
2-Ethylsulfanyl-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2952976

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 2951813) is [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NZMPJXCOZWTZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-23(20-11-6-16-29-20)27-14-12-26(13-15-27)22-19-10-5-4-9-18(19)21(24-25-22)17-7-2-1-3-8-17/h1-11,16H,12-15H2.
What are the key properties of [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 400.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).