1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide

C14H18BrN3O2S — CID 79520324

IUPAC1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CSc2cc(Br)ccc2N)C1
InChIInChI=1S/C14H18BrN3O2S/c15-10-3-4-11(16)12(6-10)21-8-13(19)18-5-1-2-9(7-18)14(17)20/h3-4,6,9H,1-2,5,7-8,16H2,(H2,17,20)
InChIKeyJKEXQDHUFDBDOB-UHFFFAOYSA-N
MW372.29 g/mol
LogP1.85
Rot. Bonds4

About 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide

1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide (PubChem CID 79520324) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
PubChem CID79520324
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Name1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)CSc2cc(Br)ccc2N)C1
InChIInChI=1S/C14H18BrN3O2S/c15-10-3-4-11(16)12(6-10)21-8-13(19)18-5-1-2-9(7-18)14(17)20/h3-4,6,9H,1-2,5,7-8,16H2,(H2,17,20)
InChIKeyJKEXQDHUFDBDOB-UHFFFAOYSA-N
XLogP1.85
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide (CID 79520324) is 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)CSc2cc(Br)ccc2N)C1.
What is the InChIKey of 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide?
The InChIKey is JKEXQDHUFDBDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c15-10-3-4-11(16)12(6-10)21-8-13(19)18-5-1-2-9(7-18)14(17)20/h3-4,6,9H,1-2,5,7-8,16H2,(H2,17,20).
What are the key properties of 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide?
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide has a molecular weight of 372.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide is sourced from PubChem (CID 79520324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).