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

C24H22N4OS — CID 6407377

IUPAC[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4cccs4)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H22N4OS/c1-17-8-10-18(11-9-17)22-19-5-2-3-6-20(19)23(26-25-22)27-12-14-28(15-13-27)24(29)21-7-4-16-30-21/h2-11,16H,12-15H2,1H3
InChIKeyLQVHNXLRBUBETF-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.63
Rot. Bonds3

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

[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 6407377) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID6407377
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(-c2nnc(N3CCN(C(=O)c4cccs4)CC3)c3ccccc23)cc1
InChIInChI=1S/C24H22N4OS/c1-17-8-10-18(11-9-17)22-19-5-2-3-6-20(19)23(26-25-22)27-12-14-28(15-13-27)24(29)21-7-4-16-30-21/h2-11,16H,12-15H2,1H3
InChIKeyLQVHNXLRBUBETF-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 6407377) is [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1ccc(-c2nnc(N3CCN(C(=O)c4cccs4)CC3)c3ccccc23)cc1.
What is the InChIKey of [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LQVHNXLRBUBETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-17-8-10-18(11-9-17)22-19-5-2-3-6-20(19)23(26-25-22)27-12-14-28(15-13-27)24(29)21-7-4-16-30-21/h2-11,16H,12-15H2,1H3.
What are the key properties of [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 414.53 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 6407377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).