4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C31H27ClN4O2S — CID 3684508

IUPAC4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2sc(C3CCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27ClN4O2S/c1-19-6-8-21(9-7-19)29-28(20-10-12-23(32)13-11-20)33-31(39-29)22-14-16-36(17-15-22)27(37)18-26-24-4-2-3-5-25(24)30(38)35-34-26/h2-13,22H,14-18H2,1H3,(H,35,38)
InChIKeyNWQKSDDWSPXKQN-UHFFFAOYSA-N
MW555.10 g/mol
LogP6.62
Rot. Bonds5

About 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 3684508) has the molecular formula C31H27ClN4O2S and a molecular weight of 555.10 g/mol. Its IUPAC name is 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID3684508
Molecular FormulaC31H27ClN4O2S
Molecular Weight555.10 g/mol
Exact Mass554.15
IUPAC Name4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCc1ccc(-c2sc(C3CCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27ClN4O2S/c1-19-6-8-21(9-7-19)29-28(20-10-12-23(32)13-11-20)33-31(39-29)22-14-16-36(17-15-22)27(37)18-26-24-4-2-3-5-25(24)30(38)35-34-26/h2-13,22H,14-18H2,1H3,(H,35,38)
InChIKeyNWQKSDDWSPXKQN-UHFFFAOYSA-N
XLogP6.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23908185
4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone
CID 4658164
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 59486852
4-[2-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4997518
4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole
CID 3749083
4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556646
4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146125893
4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one
CID 3858869
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 41111587

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 3684508) is 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is Cc1ccc(-c2sc(C3CCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)CC3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is NWQKSDDWSPXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O2S/c1-19-6-8-21(9-7-19)29-28(20-10-12-23(32)13-11-20)33-31(39-29)22-14-16-36(17-15-22)27(37)18-26-24-4-2-3-5-25(24)30(38)35-34-26/h2-13,22H,14-18H2,1H3,(H,35,38).
What are the key properties of 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 555.10 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3684508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).