(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone

C24H27FN4OS — CID 3609270

IUPAC(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
InChIInChI=1S/C24H27FN4OS/c1-24(2,3)19-8-6-18(7-9-19)22(30)28-12-14-29(15-13-28)23-26-21(27-31-23)16-17-4-10-20(25)11-5-17/h4-11H,12-16H2,1-3H3
InChIKeyQLJLZJMNBYBSTH-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.53
Rot. Bonds4

About (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (PubChem CID 3609270) has the molecular formula C24H27FN4OS and a molecular weight of 438.57 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
PubChem CID3609270
Molecular FormulaC24H27FN4OS
Molecular Weight438.57 g/mol
Exact Mass438.19
IUPAC Name(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
InChIInChI=1S/C24H27FN4OS/c1-24(2,3)19-8-6-18(7-9-19)22(30)28-12-14-29(15-13-28)23-26-21(27-31-23)16-17-4-10-20(25)11-5-17/h4-11H,12-16H2,1-3H3
InChIKeyQLJLZJMNBYBSTH-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975178
4-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975227
(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809978
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
CID 70975295
(2,4-Difluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809979
2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 3884619
[4-[3-[(4-Chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 3901846
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
CID 4320497
[4-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4439460

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (CID 3609270) is (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The InChIKey is QLJLZJMNBYBSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS/c1-24(2,3)19-8-6-18(7-9-19)22(30)28-12-14-29(15-13-28)23-26-21(27-31-23)16-17-4-10-20(25)11-5-17/h4-11H,12-16H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone has a molecular weight of 438.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3609270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).