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

C23H27N5OS — CID 112822859

IUPACN-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(c4ccccc4C)CC3)s2)cc1
InChIInChI=1S/C23H27N5OS/c1-3-18-8-10-19(11-9-18)24-22(29)23-26-25-21(30-23)16-27-12-14-28(15-13-27)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,24,29)
InChIKeyFWWYGKCPTBRPQJ-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.98
Rot. Bonds6

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

N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112822859) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID112822859
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(c4ccccc4C)CC3)s2)cc1
InChIInChI=1S/C23H27N5OS/c1-3-18-8-10-19(11-9-18)24-22(29)23-26-25-21(30-23)16-27-12-14-28(15-13-27)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,24,29)
InChIKeyFWWYGKCPTBRPQJ-UHFFFAOYSA-N
XLogP3.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809366
N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55680031
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
N-(4-ethylphenyl)-5-[(4-methyl-2,3-dihydropyrido[2,3-b]pyrazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75393902
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810299
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55680452
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776581
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30776386

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 112822859) is N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN3CCN(c4ccccc4C)CC3)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FWWYGKCPTBRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-3-18-8-10-19(11-9-18)24-22(29)23-26-25-21(30-23)16-27-12-14-28(15-13-27)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3,(H,24,29).
What are the key properties of N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.98, 6 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-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112822859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).