2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone

C13H19N3OS — CID 114236147

IUPAC2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESNc1ncccc1CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H19N3OS/c14-13-11(5-4-6-15-13)9-18-10-12(17)16-7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H2,14,15)
InChIKeyFLODWHRLDIJYQD-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.91
Rot. Bonds4

About 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 114236147) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID114236147
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESNc1ncccc1CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H19N3OS/c14-13-11(5-4-6-15-13)9-18-10-12(17)16-7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H2,14,15)
InChIKeyFLODWHRLDIJYQD-UHFFFAOYSA-N
XLogP1.91
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
S-[(2-amino-3-pyridinyl)methyl] ethanethioate
CID 71341899
2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 114236252
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
3-(3-piperidin-1-ylpropyl)pyridin-2-amine
CID 159183152
1-(azepan-1-yl)-3-pyridin-2-ylsulfanylpropan-1-one
CID 3284463
1-(2-amino-3-pyridinyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056779
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one
CID 134699706
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 114236147) is 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone is Nc1ncccc1CSCC(=O)N1CCCCC1.
What is the InChIKey of 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is FLODWHRLDIJYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c14-13-11(5-4-6-15-13)9-18-10-12(17)16-7-2-1-3-8-16/h4-6H,1-3,7-10H2,(H2,14,15).
What are the key properties of 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 265.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 114236147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).