1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C30H24N4OS — CID 3787158

IUPAC1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C30H24N4OS/c1-21-17-19-25(20-18-21)34-30(36-29(32-34)22(2)35)27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)31-33(30)24-13-7-4-8-14-24/h3-20H,1-2H3
InChIKeyKYYJQWFPEVVLIJ-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.53
Rot. Bonds4

About 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3787158) has the molecular formula C30H24N4OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3787158
Molecular FormulaC30H24N4OS
Molecular Weight488.62 g/mol
Exact Mass488.17
IUPAC Name1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C30H24N4OS/c1-21-17-19-25(20-18-21)34-30(36-29(32-34)22(2)35)27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)31-33(30)24-13-7-4-8-14-24/h3-20H,1-2H3
InChIKeyKYYJQWFPEVVLIJ-UHFFFAOYSA-N
XLogP6.53
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3787158) is 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is KYYJQWFPEVVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4OS/c1-21-17-19-25(20-18-21)34-30(36-29(32-34)22(2)35)27-16-10-9-15-26(27)28(23-11-5-3-6-12-23)31-33(30)24-13-7-4-8-14-24/h3-20H,1-2H3.
What are the key properties of 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 488.62 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3787158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).