4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

C22H23ClFN5OS — CID 3877114

IUPAC4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFN5OS/c23-18-5-3-17(4-6-18)21(30)25-9-10-28-11-13-29(14-12-28)22-26-20(27-31-22)15-16-1-7-19(24)8-2-16/h1-8H,9-15H2,(H,25,30)
InChIKeyFMRUQLNATNVAOI-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.47
Rot. Bonds7

About 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide

4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (PubChem CID 3877114) has the molecular formula C22H23ClFN5OS and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
PubChem CID3877114
Molecular FormulaC22H23ClFN5OS
Molecular Weight459.98 g/mol
Exact Mass459.13
IUPAC Name4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFN5OS/c23-18-5-3-17(4-6-18)21(30)25-9-10-28-11-13-29(14-12-28)22-26-20(27-31-22)15-16-1-7-19(24)8-2-16/h1-8H,9-15H2,(H,25,30)
InChIKeyFMRUQLNATNVAOI-UHFFFAOYSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-(2-fluorobenzoyl)piperazine
CID 22581265
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-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
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 3499570
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3693421
[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
2-(4-fluorophenyl)-N-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]acetamide
CID 4430720
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-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-phenylbenzamide
CID 5026608

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide (CID 3877114) is 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is FMRUQLNATNVAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5OS/c23-18-5-3-17(4-6-18)21(30)25-9-10-28-11-13-29(14-12-28)22-26-20(27-31-22)15-16-1-7-19(24)8-2-16/h1-8H,9-15H2,(H,25,30).
What are the key properties of 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide?
4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 3877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).