N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide

C22H23ClFN5OS — CID 3308916

IUPACN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cccc(F)c1
InChIInChI=1S/C22H23ClFN5OS/c23-18-6-4-16(5-7-18)14-20-26-22(31-27-20)29-12-10-28(11-13-29)9-8-25-21(30)17-2-1-3-19(24)15-17/h1-7,15H,8-14H2,(H,25,30)
InChIKeyZPYYLWMIIUDQGQ-UHFFFAOYSA-N
MW459.98 g/mol
LogP3.47
Rot. Bonds7

About N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide (PubChem CID 3308916) has the molecular formula C22H23ClFN5OS and a molecular weight of 459.98 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide
PubChem CID3308916
Molecular FormulaC22H23ClFN5OS
Molecular Weight459.98 g/mol
Exact Mass459.13
IUPAC NameN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cccc(F)c1
InChIInChI=1S/C22H23ClFN5OS/c23-18-6-4-16(5-7-18)14-20-26-22(31-27-20)29-12-10-28(11-13-29)9-8-25-21(30)17-2-1-3-19(24)15-17/h1-7,15H,8-14H2,(H,25,30)
InChIKeyZPYYLWMIIUDQGQ-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 N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide (CID 3308916) is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cccc(F)c1.
What is the InChIKey of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide?
The InChIKey is ZPYYLWMIIUDQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5OS/c23-18-6-4-16(5-7-18)14-20-26-22(31-27-20)29-12-10-28(11-13-29)9-8-25-21(30)17-2-1-3-19(24)15-17/h1-7,15H,8-14H2,(H,25,30).
What are the key properties of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide?
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide 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 N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 3308916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).