1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C33H30N4OS — CID 3822323

IUPAC1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4OS/c1-22(2)25-16-18-26(19-17-25)31-29-12-8-9-13-30(29)33(36(34-31)27-10-6-5-7-11-27)37(35-32(39-33)24(4)38)28-20-14-23(3)15-21-28/h5-22H,1-4H3
InChIKeyODNLLWPQWVBEAP-UHFFFAOYSA-N
MW530.70 g/mol
LogP7.66
Rot. Bonds5

About 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3822323) has the molecular formula C33H30N4OS and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3822323
Molecular FormulaC33H30N4OS
Molecular Weight530.70 g/mol
Exact Mass530.21
IUPAC Name1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4OS/c1-22(2)25-16-18-26(19-17-25)31-29-12-8-9-13-30(29)33(36(34-31)27-10-6-5-7-11-27)37(35-32(39-33)24(4)38)28-20-14-23(3)15-21-28/h5-22H,1-4H3
InChIKeyODNLLWPQWVBEAP-UHFFFAOYSA-N
XLogP7.66
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3822323) is 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is ODNLLWPQWVBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4OS/c1-22(2)25-16-18-26(19-17-25)31-29-12-8-9-13-30(29)33(36(34-31)27-10-6-5-7-11-27)37(35-32(39-33)24(4)38)28-20-14-23(3)15-21-28/h5-22H,1-4H3.
What are the key properties of 1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4-(4-methylphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 530.70 g/mol, XLogP of 7.66, 5 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'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3822323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).