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

C23H26N4OS — CID 112810299

IUPAC5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN3CCC(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C23H26N4OS/c1-17-7-9-20(10-8-17)24-22(28)23-26-25-21(29-23)16-27-13-11-19(12-14-27)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,28)
InChIKeyKWXXWIGCHVGOTO-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.55
Rot. Bonds6

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

5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 112810299) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID112810299
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CN3CCC(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C23H26N4OS/c1-17-7-9-20(10-8-17)24-22(28)23-26-25-21(29-23)16-27-13-11-19(12-14-27)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,28)
InChIKeyKWXXWIGCHVGOTO-UHFFFAOYSA-N
XLogP4.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353919
5-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353976
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
5-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55564040
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109264116
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 112810299) is 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CN3CCC(Cc4ccccc4)CC3)s2)cc1.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KWXXWIGCHVGOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-17-7-9-20(10-8-17)24-22(28)23-26-25-21(29-23)16-27-13-11-19(12-14-27)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,24,28).
What are the key properties of 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 406.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperidin-1-yl)methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 112810299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).