4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C16H15N5O2S — CID 18138912

IUPAC4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H15N5O2S/c22-14-12-4-2-1-3-11(12)13(18-19-14)15(23)20-6-8-21(9-7-20)16-17-5-10-24-16/h1-5,10H,6-9H2,(H,19,22)
InChIKeyNEFUAEJMVILSBE-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.34
Rot. Bonds2

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

4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 18138912) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID18138912
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H15N5O2S/c22-14-12-4-2-1-3-11(12)13(18-19-14)15(23)20-6-8-21(9-7-20)16-17-5-10-24-16/h1-5,10H,6-9H2,(H,19,22)
InChIKeyNEFUAEJMVILSBE-UHFFFAOYSA-N
XLogP1.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-oxo-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-3H-phthalazine-1-carboxamide
CID 138992263
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
(2,6-dihydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 103748970
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 4826323
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 43414558
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
(3-amino-2-pyridinyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 104740876
(2-methyl-1H-indol-3-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30779142
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 18138912) is 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2nccs2)CC1.
What is the InChIKey of 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is NEFUAEJMVILSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c22-14-12-4-2-1-3-11(12)13(18-19-14)15(23)20-6-8-21(9-7-20)16-17-5-10-24-16/h1-5,10H,6-9H2,(H,19,22).
What are the key properties of 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 341.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 18138912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).