[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H20ClF3N4OS — CID 3901846

IUPAC[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS/c1-14-13-29(21-27-19(28-32-21)11-15-5-7-18(23)8-6-15)9-10-30(14)20(31)16-3-2-4-17(12-16)22(24,25)26/h2-8,12,14H,9-11,13H2,1H3
InChIKeyPMVKFQGZRGKLPT-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.15
Rot. Bonds4

About [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3901846) has the molecular formula C22H20ClF3N4OS and a molecular weight of 480.94 g/mol. Its IUPAC name is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID3901846
Molecular FormulaC22H20ClF3N4OS
Molecular Weight480.94 g/mol
Exact Mass480.10
IUPAC Name[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4OS/c1-14-13-29(21-27-19(28-32-21)11-15-5-7-18(23)8-6-15)9-10-30(14)20(31)16-3-2-4-17(12-16)22(24,25)26/h2-8,12,14H,9-11,13H2,1H3
InChIKeyPMVKFQGZRGKLPT-UHFFFAOYSA-N
XLogP5.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 118950115
CID 118950115
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950468
[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 155522112
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3421549
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-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
[4-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4439460
N-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 4654151
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide
CID 5012517
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 46122844
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3265230

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 3901846) is [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is PMVKFQGZRGKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS/c1-14-13-29(21-27-19(28-32-21)11-15-5-7-18(23)8-6-15)9-10-30(14)20(31)16-3-2-4-17(12-16)22(24,25)26/h2-8,12,14H,9-11,13H2,1H3.
What are the key properties of [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 480.94 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3901846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).