[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C22H18F6N4OS — CID 4029449

IUPAC[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H18F6N4OS/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)19(33)31-6-8-32(9-7-31)20-29-18(30-34-20)10-14-4-2-1-3-5-14/h1-5,11-13H,6-10H2
InChIKeyXCYNWCGQTDYREL-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.13
Rot. Bonds4

About [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 4029449) has the molecular formula C22H18F6N4OS and a molecular weight of 500.47 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID4029449
Molecular FormulaC22H18F6N4OS
Molecular Weight500.47 g/mol
Exact Mass500.11
IUPAC Name[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C22H18F6N4OS/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)19(33)31-6-8-32(9-7-31)20-29-18(30-34-20)10-14-4-2-1-3-5-14/h1-5,11-13H,6-10H2
InChIKeyXCYNWCGQTDYREL-UHFFFAOYSA-N
XLogP5.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809978
(2,4-Difluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809979
(4-Hydroxypiperidin-1-yl)-[3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]phenyl]methanone
CID 2810234
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
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3405022
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 3426120
[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-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
CID 4320497
2-(4-fluorophenyl)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 4430720
[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-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 4029449) is [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is XCYNWCGQTDYREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4OS/c23-21(24,25)16-11-15(12-17(13-16)22(26,27)28)19(33)31-6-8-32(9-7-31)20-29-18(30-34-20)10-14-4-2-1-3-5-14/h1-5,11-13H,6-10H2.
What are the key properties of [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 500.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4029449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).