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

C22H22ClFN4OS — CID 5012517

IUPACN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4OS/c23-18-5-1-15(2-6-18)13-20-26-22(30-27-20)28-11-9-16(10-12-28)14-25-21(29)17-3-7-19(24)8-4-17/h1-8,16H,9-14H2,(H,25,29)
InChIKeyCTFRZVDORXJPPY-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.57
Rot. Bonds6

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

N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide (PubChem CID 5012517) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide
PubChem CID5012517
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC NameN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4OS/c23-18-5-1-15(2-6-18)13-20-26-22(30-27-20)28-11-9-16(10-12-28)14-25-21(29)17-3-7-19(24)8-4-17/h1-8,16H,9-14H2,(H,25,29)
InChIKeyCTFRZVDORXJPPY-UHFFFAOYSA-N
XLogP4.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide (CID 5012517) is N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide is O=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide?
The InChIKey is CTFRZVDORXJPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c23-18-5-1-15(2-6-18)13-20-26-22(30-27-20)28-11-9-16(10-12-28)14-25-21(29)17-3-7-19(24)8-4-17/h1-8,16H,9-14H2,(H,25,29).
What are the key properties of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide?
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide has a molecular weight of 444.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 5012517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).