3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one

C11H15N3OS — CID 43300094

IUPAC3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
SMILESNc1cnccc1SC1CCCCNC1=O
InChIInChI=1S/C11H15N3OS/c12-8-7-13-6-4-9(8)16-10-3-1-2-5-14-11(10)15/h4,6-7,10H,1-3,5,12H2,(H,14,15)
InChIKeyYRIPVACBKOFULN-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.42
Rot. Bonds2

About 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one

3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one (PubChem CID 43300094) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
PubChem CID43300094
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
SMILESNc1cnccc1SC1CCCCNC1=O
InChIInChI=1S/C11H15N3OS/c12-8-7-13-6-4-9(8)16-10-3-1-2-5-14-11(10)15/h4,6-7,10H,1-3,5,12H2,(H,14,15)
InChIKeyYRIPVACBKOFULN-UHFFFAOYSA-N
XLogP1.42
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one (CID 43300094) is 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one is Nc1cnccc1SC1CCCCNC1=O.
What is the InChIKey of 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one?
The InChIKey is YRIPVACBKOFULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c12-8-7-13-6-4-9(8)16-10-3-1-2-5-14-11(10)15/h4,6-7,10H,1-3,5,12H2,(H,14,15).
What are the key properties of 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one?
3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one has a molecular weight of 237.33 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one is sourced from PubChem (CID 43300094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).