[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone

C14H18N2OS — CID 79989536

IUPAC[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCCC2)sc1C#CCN
InChIInChI=1S/C14H18N2OS/c1-11-10-13(18-12(11)6-5-7-15)14(17)16-8-3-2-4-9-16/h10H,2-4,7-9,15H2,1H3
InChIKeyRQXFJKZWSCAPCH-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.99
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone

[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone (PubChem CID 79989536) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
PubChem CID79989536
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCCC2)sc1C#CCN
InChIInChI=1S/C14H18N2OS/c1-11-10-13(18-12(11)6-5-7-15)14(17)16-8-3-2-4-9-16/h10H,2-4,7-9,15H2,1H3
InChIKeyRQXFJKZWSCAPCH-UHFFFAOYSA-N
XLogP1.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone (CID 79989536) is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone is Cc1cc(C(=O)N2CCCCC2)sc1C#CCN.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone?
The InChIKey is RQXFJKZWSCAPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11-10-13(18-12(11)6-5-7-15)14(17)16-8-3-2-4-9-16/h10H,2-4,7-9,15H2,1H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone?
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone has a molecular weight of 262.38 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 79989536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).