4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one

C24H21N5O3S — CID 118708509

IUPAC4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
InChIKeyLVBMYYKALKEWHG-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.57
Rot. Bonds4

About 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one

4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (PubChem CID 118708509) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
PubChem CID118708509
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
InChIKeyLVBMYYKALKEWHG-UHFFFAOYSA-N
XLogP2.57
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one (CID 118708509) is 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is O=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is LVBMYYKALKEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30).
What are the key properties of 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one?
4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 459.53 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).