[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone

C13H18N4OS — CID 134162992

IUPAC[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc(CN=[N+]=[N-])s2)C1
InChIInChI=1S/C13H18N4OS/c1-9-5-10(2)8-17(7-9)13(18)12-4-3-11(19-12)6-15-16-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyURSUYOPIQDVIJC-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.68
Rot. Bonds3

About [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone

[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 134162992) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID134162992
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2ccc(CN=[N+]=[N-])s2)C1
InChIInChI=1S/C13H18N4OS/c1-9-5-10(2)8-17(7-9)13(18)12-4-3-11(19-12)6-15-16-14/h3-4,9-10H,5-8H2,1-2H3
InChIKeyURSUYOPIQDVIJC-UHFFFAOYSA-N
XLogP3.68
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 134162992) is [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)c2ccc(CN=[N+]=[N-])s2)C1.
What is the InChIKey of [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is URSUYOPIQDVIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-5-10(2)8-17(7-9)13(18)12-4-3-11(19-12)6-15-16-14/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
[5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azidomethyl)thiophen-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 134162992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).