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

C25H22N4OS — CID 4554415

IUPAC1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-17-11-7-10-16-23(17)29-25(31-24(27-29)19(3)30)22-15-9-8-14-21(22)18(2)26-28(25)20-12-5-4-6-13-20/h4-16H,1-3H3
InChIKeyUCPJMNJQVOHISH-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.51
Rot. Bonds3

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

1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 4554415) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID4554415
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(C)=NN2c1ccccc1
InChIInChI=1S/C25H22N4OS/c1-17-11-7-10-16-23(17)29-25(31-24(27-29)19(3)30)22-15-9-8-14-21(22)18(2)26-28(25)20-12-5-4-6-13-20/h4-16H,1-3H3
InChIKeyUCPJMNJQVOHISH-UHFFFAOYSA-N
XLogP5.51
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethanone, 1-(4,5-dihydro-4-phenyl-5-(phenylmethyl)-5-(1-piperidinyl)-1,3,4-thiadiazol-2-yl)-
CID 3072002
1-(3'-(4-chlorophenyl)-4-methyl-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone
CID 3757596
1-(4-(4-isopropylphenyl)-3'-(4-nitrophenyl)-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone
CID 3127064
1-(3'-(3-Chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone
CID 3248984
1-[3'-(3-chloro-2-methylphenyl)-4-(4-ethylphenyl)-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl]ethanone
CID 3308493
1-(4-(4-ethylphenyl)-2,3'-diphenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone
CID 3346000
1-(3'-(4-bromophenyl)-4-(4-ethylphenyl)-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl)ethanone
CID 3660708
8-[4-(Methylethyl)phenyl]-2,4,6-triphenyl-1-thia-3,4,6,7-tetraazaspiro[4.5]dec a-2,7-diene
CID 3732990
4-(4-ethylphenyl)-2,3',5'-triphenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]
CID 3784109
1-[4-(4-Methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 3822323
1-{3'-(4-bromophenyl)-2-phenyl-4-[4-(propan-2-yl)phenyl]-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazol]-5'-yl}ethanone
CID 3889423
1-[1-(4-Bromophenyl)-6,8-diphenyl-4-thia-1,2,6,7-tetraazaspiro[4.5]deca-2,7-dien-3-yl]ethanone
CID 3981555

Frequently Asked Questions

What is the IUPAC name of 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 4554415) is 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2C)C2(S1)c1ccccc1C(C)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is UCPJMNJQVOHISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-17-11-7-10-16-23(17)29-25(31-24(27-29)19(3)30)22-15-9-8-14-21(22)18(2)26-28(25)20-12-5-4-6-13-20/h4-16H,1-3H3.
What are the key properties of 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 426.55 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 4554415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).