2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone

C14H21N3OS — CID 43299913

IUPAC2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
SMILESNc1cnccc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C14H21N3OS/c15-12-10-16-7-6-13(12)19-11-14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11,15H2
InChIKeyMUWYRFAWJFSECL-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.55
Rot. Bonds3

About 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone

2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone (PubChem CID 43299913) 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-(azocan-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
PubChem CID43299913
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
SMILESNc1cnccc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C14H21N3OS/c15-12-10-16-7-6-13(12)19-11-14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11,15H2
InChIKeyMUWYRFAWJFSECL-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-4-pyridinyl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43299942
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-[(3-amino-4-pyridinyl)sulfanyl]-N-cycloheptylacetamide
CID 43299948
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599
2-(3-amino-2-methylphenyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 79144580
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 43299826
4-(2-chloroprop-2-enylsulfanyl)pyridin-3-amine
CID 43300179
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone?
The IUPAC name of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone (CID 43299913) is 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone is Nc1cnccc1SCC(=O)N1CCCCCCC1.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone?
The InChIKey is MUWYRFAWJFSECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c15-12-10-16-7-6-13(12)19-11-14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11,15H2.
What are the key properties of 2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone?
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone has a molecular weight of 279.41 g/mol, XLogP of 2.55, 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-(azocan-1-yl)ethanone is sourced from PubChem (CID 43299913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).