4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C21H19N5O2S — CID 9070499

IUPAC4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19N5O2S/c27-20-15-6-2-1-5-14(15)19(23-24-20)21(28)26-11-9-25(10-12-26)13-18-22-16-7-3-4-8-17(16)29-18/h1-8H,9-13H2,(H,24,27)
InChIKeyUYTTZWPJYBLAGE-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.49
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 9070499) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID9070499
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19N5O2S/c27-20-15-6-2-1-5-14(15)19(23-24-20)21(28)26-11-9-25(10-12-26)13-18-22-16-7-3-4-8-17(16)29-18/h1-8H,9-13H2,(H,24,27)
InChIKeyUYTTZWPJYBLAGE-UHFFFAOYSA-N
XLogP2.49
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 39979475
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9225899
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 9070499) is 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is UYTTZWPJYBLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-20-15-6-2-1-5-14(15)19(23-24-20)21(28)26-11-9-25(10-12-26)13-18-22-16-7-3-4-8-17(16)29-18/h1-8H,9-13H2,(H,24,27).
What are the key properties of 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 405.48 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 9070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).