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

C22H23ClFN5OS — CID 46122844

IUPACN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFN5OS/c23-18-5-1-16(2-6-18)15-20-26-22(31-27-20)29-13-11-28(12-14-29)10-9-25-21(30)17-3-7-19(24)8-4-17/h1-8H,9-15H2,(H,25,30)
InChIKeyNFVTZLXVGCEYTR-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]-4-fluorobenzamide

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 46122844) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID46122844
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]-4-fluorobenzamide
SMILESO=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23ClFN5OS/c23-18-5-1-16(2-6-18)15-20-26-22(31-27-20)29-13-11-28(12-14-29)10-9-25-21(30)17-3-7-19(24)8-4-17/h1-8H,9-15H2,(H,25,30)
InChIKeyNFVTZLXVGCEYTR-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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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]-4-fluorobenzamide?
The IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide (CID 46122844) is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is NFVTZLXVGCEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5OS/c23-18-5-1-16(2-6-18)15-20-26-22(31-27-20)29-13-11-28(12-14-29)10-9-25-21(30)17-3-7-19(24)8-4-17/h1-8H,9-15H2,(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]-4-fluorobenzamide?
N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 46122844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).