[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C14H16N2O3S — CID 60822516

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H16N2O3S/c15-7-1-2-12-3-5-13(6-4-12)14(17)16-8-10-20(18,19)11-9-16/h3-6H,7-11,15H2
InChIKeyBOXFXUXTICIWIX-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.13
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 60822516) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID60822516
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H16N2O3S/c15-7-1-2-12-3-5-13(6-4-12)14(17)16-8-10-20(18,19)11-9-16/h3-6H,7-11,15H2
InChIKeyBOXFXUXTICIWIX-UHFFFAOYSA-N
XLogP-0.13
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
(4-aminophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581074
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407258
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63768272
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303
[4-(3-aminoprop-1-ynyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 60821445
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62478726

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 60822516) is [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is NCC#Cc1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is BOXFXUXTICIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-7-1-2-12-3-5-13(6-4-12)14(17)16-8-10-20(18,19)11-9-16/h3-6H,7-11,15H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 292.36 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 60822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).