2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C22H21ClFN5O2S — CID 50825683

IUPAC2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)s2)c1
InChIInChI=1S/C22H21ClFN5O2S/c1-14-3-2-4-15(11-14)20-26-27-22(32-20)25-19(30)13-28-7-9-29(10-8-28)21(31)16-5-6-18(24)17(23)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,25,27,30)
InChIKeyGAIRIYOIRJSDCV-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.70
Rot. Bonds5

About 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 50825683) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID50825683
Molecular FormulaC22H21ClFN5O2S
Molecular Weight473.96 g/mol
Exact Mass473.11
IUPAC Name2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)s2)c1
InChIInChI=1S/C22H21ClFN5O2S/c1-14-3-2-4-15(11-14)20-26-27-22(32-20)25-19(30)13-28-7-9-29(10-8-28)21(31)16-5-6-18(24)17(23)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,25,27,30)
InChIKeyGAIRIYOIRJSDCV-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20972511
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetamide
CID 50825654
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
N-(3-chloro-4-fluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 52683910
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1443659
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 99184957
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22195400

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 50825683) is 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)s2)c1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GAIRIYOIRJSDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c1-14-3-2-4-15(11-14)20-26-27-22(32-20)25-19(30)13-28-7-9-29(10-8-28)21(31)16-5-6-18(24)17(23)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,25,27,30).
What are the key properties of 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 473.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 50825683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).