N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

C20H22N4O3S — CID 131912782

IUPACN-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1nonc1CC(=O)N1CCCC(CNC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C20H22N4O3S/c1-13-16(23-27-22-13)10-19(25)24-8-4-5-14(12-24)11-21-20(26)18-9-15-6-2-3-7-17(15)28-18/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,21,26)
InChIKeyBQBJUZAJMYKOCQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.80
Rot. Bonds5

About N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 131912782) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID131912782
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1nonc1CC(=O)N1CCCC(CNC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C20H22N4O3S/c1-13-16(23-27-22-13)10-19(25)24-8-4-5-14(12-24)11-21-20(26)18-9-15-6-2-3-7-17(15)28-18/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,21,26)
InChIKeyBQBJUZAJMYKOCQ-UHFFFAOYSA-N
XLogP2.80
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (CID 131912782) is N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is Cc1nonc1CC(=O)N1CCCC(CNC(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BQBJUZAJMYKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-16(23-27-22-13)10-19(25)24-8-4-5-14(12-24)11-21-20(26)18-9-15-6-2-3-7-17(15)28-18/h2-3,6-7,9,14H,4-5,8,10-12H2,1H3,(H,21,26).
What are the key properties of N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131912782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).