(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone

C20H20N2OS — CID 11995149

IUPAC(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CCC(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C20H20N2OS/c21-17-6-7-18-16(12-17)13-19(24-18)20(23)22-10-8-15(9-11-22)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,21H2
InChIKeyUDFINEKTIZVXIB-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.50
Rot. Bonds2

About (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone

(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone (PubChem CID 11995149) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
PubChem CID11995149
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone
SMILESNc1ccc2sc(C(=O)N3CCC(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C20H20N2OS/c21-17-6-7-18-16(12-17)13-19(24-18)20(23)22-10-8-15(9-11-22)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,21H2
InChIKeyUDFINEKTIZVXIB-UHFFFAOYSA-N
XLogP4.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone (CID 11995149) is (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone is Nc1ccc2sc(C(=O)N3CCC(c4ccccc4)CC3)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is UDFINEKTIZVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c21-17-6-7-18-16(12-17)13-19(24-18)20(23)22-10-8-15(9-11-22)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,21H2.
What are the key properties of (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone?
(5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 11995149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).