N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C23H26FN5OS — CID 36931724

IUPACN-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(Cc4ccccc4F)CC3)s2)cc1
InChIInChI=1S/C23H26FN5OS/c1-2-17-7-9-19(10-8-17)25-22(30)23-27-26-21(31-23)16-29-13-11-28(12-14-29)15-18-5-3-4-6-20(18)24/h3-10H,2,11-16H2,1H3,(H,25,30)
InChIKeyXHEOZWGDYUYKLZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.81
Rot. Bonds7

About N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36931724) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID36931724
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC NameN-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(Cc4ccccc4F)CC3)s2)cc1
InChIInChI=1S/C23H26FN5OS/c1-2-17-7-9-19(10-8-17)25-22(30)23-27-26-21(31-23)16-29-13-11-28(12-14-29)15-18-5-3-4-6-20(18)24/h3-10H,2,11-16H2,1H3,(H,25,30)
InChIKeyXHEOZWGDYUYKLZ-UHFFFAOYSA-N
XLogP3.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680031
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
N-(4-ethylphenyl)-5-[(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75393902
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16576232
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 36931724) is N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN3CCN(Cc4ccccc4F)CC3)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XHEOZWGDYUYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-2-17-7-9-19(10-8-17)25-22(30)23-27-26-21(31-23)16-29-13-11-28(12-14-29)15-18-5-3-4-6-20(18)24/h3-10H,2,11-16H2,1H3,(H,25,30).
What are the key properties of N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36931724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).