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

C17H23N3OS — CID 3686939

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide
SMILESCC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H23N3OS/c1-12-6-4-5-9-20(12)11-16(21)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h12H,2-9,11H2,1H3,(H,19,21)
InChIKeyIXJFDCWNBWBFHL-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.31
Rot. Bonds3

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide (PubChem CID 3686939) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide
PubChem CID3686939
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide
SMILESCC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H23N3OS/c1-12-6-4-5-9-20(12)11-16(21)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h12H,2-9,11H2,1H3,(H,19,21)
InChIKeyIXJFDCWNBWBFHL-UHFFFAOYSA-N
XLogP3.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.31
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-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide (CID 3686939) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide is CC1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide?
The InChIKey is IXJFDCWNBWBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-6-4-5-9-20(12)11-16(21)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h12H,2-9,11H2,1H3,(H,19,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylpiperidin-1-yl)acetamide has a molecular weight of 317.46 g/mol, XLogP of 3.31, 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-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 3686939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).