2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C14H21N3OS — CID 43299942

IUPAC2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccncc2N)C1
InChIInChI=1S/C14H21N3OS/c1-10-5-11(2)8-17(7-10)14(18)9-19-13-3-4-16-6-12(13)15/h3-4,6,10-11H,5,7-9,15H2,1-2H3
InChIKeyIIKXJXDZGCPQQM-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.26
Rot. Bonds3

About 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 43299942) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID43299942
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2ccncc2N)C1
InChIInChI=1S/C14H21N3OS/c1-10-5-11(2)8-17(7-10)14(18)9-19-13-3-4-16-6-12(13)15/h3-4,6,10-11H,5,7-9,15H2,1-2H3
InChIKeyIIKXJXDZGCPQQM-UHFFFAOYSA-N
XLogP2.26
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 43299942) is 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CSc2ccncc2N)C1.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is IIKXJXDZGCPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10-5-11(2)8-17(7-10)14(18)9-19-13-3-4-16-6-12(13)15/h3-4,6,10-11H,5,7-9,15H2,1-2H3.
What are the key properties of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 279.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).