N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide

C18H25N3OS — CID 17282542

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide
SMILESCC1CCCC(C)N1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C18H25N3OS/c1-12-6-5-7-13(2)21(12)11-17(22)20-18-15(10-19)14-8-3-4-9-16(14)23-18/h12-13H,3-9,11H2,1-2H3,(H,20,22)
InChIKeyXRIJSVGOEPWBKT-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.70
Rot. Bonds3

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide (PubChem CID 17282542) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide
PubChem CID17282542
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide
SMILESCC1CCCC(C)N1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C18H25N3OS/c1-12-6-5-7-13(2)21(12)11-17(22)20-18-15(10-19)14-8-3-4-9-16(14)23-18/h12-13H,3-9,11H2,1-2H3,(H,20,22)
InChIKeyXRIJSVGOEPWBKT-UHFFFAOYSA-N
XLogP3.70
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide (CID 17282542) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide is CC1CCCC(C)N1CC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide?
The InChIKey is XRIJSVGOEPWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-6-5-7-13(2)21(12)11-17(22)20-18-15(10-19)14-8-3-4-9-16(14)23-18/h12-13H,3-9,11H2,1-2H3,(H,20,22).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide has a molecular weight of 331.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)acetamide is sourced from PubChem (CID 17282542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).