4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide

C30H25N5OS — CID 3567504

IUPAC4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
SMILESCC1=NN(c2ccccc2)C2(SC(C(=O)Nc3ccccc3)=NN2c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C30H25N5OS/c1-21-17-19-25(20-18-21)35-30(37-29(33-35)28(36)31-23-11-5-3-6-12-23)27-16-10-9-15-26(27)22(2)32-34(30)24-13-7-4-8-14-24/h3-20H,1-2H3,(H,31,36)
InChIKeyGSLIGOKOQGBMNL-UHFFFAOYSA-N
MW503.63 g/mol
LogP6.56
Rot. Bonds4

About 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide

4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide (PubChem CID 3567504) has the molecular formula C30H25N5OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide.

Molecular Properties

Compound Name4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
PubChem CID3567504
Molecular FormulaC30H25N5OS
Molecular Weight503.63 g/mol
Exact Mass503.18
IUPAC Name4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide
SMILESCC1=NN(c2ccccc2)C2(SC(C(=O)Nc3ccccc3)=NN2c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C30H25N5OS/c1-21-17-19-25(20-18-21)35-30(37-29(33-35)28(36)31-23-11-5-3-6-12-23)27-16-10-9-15-26(27)22(2)32-34(30)24-13-7-4-8-14-24/h3-20H,1-2H3,(H,31,36)
InChIKeyGSLIGOKOQGBMNL-UHFFFAOYSA-N
XLogP6.56
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
(5R,7E)-7-benzylidene-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
CID 97292847
7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
CID 5000308
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781

Frequently Asked Questions

What is the IUPAC name of 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide?
The IUPAC name of 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide (CID 3567504) is 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide.
What is the SMILES notation for 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide?
The canonical SMILES for 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide is CC1=NN(c2ccccc2)C2(SC(C(=O)Nc3ccccc3)=NN2c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide?
The InChIKey is GSLIGOKOQGBMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5OS/c1-21-17-19-25(20-18-21)35-30(37-29(33-35)28(36)31-23-11-5-3-6-12-23)27-16-10-9-15-26(27)22(2)32-34(30)24-13-7-4-8-14-24/h3-20H,1-2H3,(H,31,36).
What are the key properties of 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide?
4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-4-(4-methylphenyl)-N,2'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxamide is sourced from PubChem (CID 3567504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).