2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C21H27N7O2S — CID 121118284

IUPAC2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(C2CCN(CC(=O)Nc3nnc(C)s3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H27N7O2S/c1-3-27-19(25-28(21(27)30)13-16-7-5-4-6-8-16)17-9-11-26(12-10-17)14-18(29)22-20-24-23-15(2)31-20/h4-8,17H,3,9-14H2,1-2H3,(H,22,24,29)
InChIKeyBTSCFTLADIZWFG-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.09
Rot. Bonds7

About 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 121118284) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID121118284
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCn1c(C2CCN(CC(=O)Nc3nnc(C)s3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H27N7O2S/c1-3-27-19(25-28(21(27)30)13-16-7-5-4-6-8-16)17-9-11-26(12-10-17)14-18(29)22-20-24-23-15(2)31-20/h4-8,17H,3,9-14H2,1-2H3,(H,22,24,29)
InChIKeyBTSCFTLADIZWFG-UHFFFAOYSA-N
XLogP2.09
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 121118302
ethyl 2-[[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]amino]acetate
CID 121118349
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 121118372
2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-phenylacetamide
CID 121118093
2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121118141
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 121118284) is 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is CCn1c(C2CCN(CC(=O)Nc3nnc(C)s3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BTSCFTLADIZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-3-27-19(25-28(21(27)30)13-16-7-5-4-6-8-16)17-9-11-26(12-10-17)14-18(29)22-20-24-23-15(2)31-20/h4-8,17H,3,9-14H2,1-2H3,(H,22,24,29).
What are the key properties of 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 441.56 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 121118284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).