[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C28H28N4OS — CID 3476062

IUPAC[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C28H28N4OS/c1-20-8-10-22(11-9-20)18-26-29-28(34-30-26)31-16-17-32(21(2)19-31)27(33)25-14-12-24(13-15-25)23-6-4-3-5-7-23/h3-15,21H,16-19H2,1-2H3
InChIKeyOLXQYLIBLHTOBZ-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.46
Rot. Bonds5

About [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 3476062) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID3476062
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCc1ccc(Cc2nsc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C28H28N4OS/c1-20-8-10-22(11-9-20)18-26-29-28(34-30-26)31-16-17-32(21(2)19-31)27(33)25-14-12-24(13-15-25)23-6-4-3-5-7-23/h3-15,21H,16-19H2,1-2H3
InChIKeyOLXQYLIBLHTOBZ-UHFFFAOYSA-N
XLogP5.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
(2-bromophenyl)-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3922734
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
(4-chlorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-phenylmethanone
CID 173142961
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
N-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 7296796
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 3476062) is [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is Cc1ccc(Cc2nsc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C(C)C3)n2)cc1.
What is the InChIKey of [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is OLXQYLIBLHTOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-20-8-10-22(11-9-20)18-26-29-28(34-30-26)31-16-17-32(21(2)19-31)27(33)25-14-12-24(13-15-25)23-6-4-3-5-7-23/h3-15,21H,16-19H2,1-2H3.
What are the key properties of [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 468.63 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 3476062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).