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

C22H22ClFN4OS — CID 23108478

IUPAC4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1scnc1N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN4OS/c23-18-5-3-17(4-6-18)22(29)25-13-20-21(26-15-30-20)28-11-9-27(10-12-28)14-16-1-7-19(24)8-2-16/h1-8,15H,9-14H2,(H,25,29)
InChIKeySYHJNLYKAOSCNV-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.19
Rot. Bonds6

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

4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide (PubChem CID 23108478) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
PubChem CID23108478
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC Name4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
SMILESO=C(NCc1scnc1N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN4OS/c23-18-5-3-17(4-6-18)22(29)25-13-20-21(26-15-30-20)28-11-9-27(10-12-28)14-16-1-7-19(24)8-2-16/h1-8,15H,9-14H2,(H,25,29)
InChIKeySYHJNLYKAOSCNV-UHFFFAOYSA-N
XLogP4.19
TPSA48.47 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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858798
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 53322504
3-chloro-N-[[4-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108813
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427408
4-chloro-N-[[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]phenyl]methyl]benzamide
CID 23108731
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
CID 160941986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide (CID 23108478) is 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide is O=C(NCc1scnc1N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The InChIKey is SYHJNLYKAOSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c23-18-5-3-17(4-6-18)22(29)25-13-20-21(26-15-30-20)28-11-9-27(10-12-28)14-16-1-7-19(24)8-2-16/h1-8,15H,9-14H2,(H,25,29).
What are the key properties of 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide has a molecular weight of 444.96 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 23108478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).