3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine

C12H20N2O3S — CID 115085926

IUPAC3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-13-7-4-5-10-9-14-12(17-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3
InChIKeyLKJYGIAOCMPGQO-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine

3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine (PubChem CID 115085926) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
PubChem CID115085926
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1cnc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-13-7-4-5-10-9-14-12(17-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3
InChIKeyLKJYGIAOCMPGQO-UHFFFAOYSA-N
XLogP1.47
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 56951558
1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
CID 57402233
1-[5-[4-[3-(Dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57391780
1-[5-[6-[3-(Dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57393509
1-[5-[4-[3-(Dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]octan-1-one
CID 57398761
1-[5-[5-[3-(Dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57400433
1-[5-[6-[3-(Dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]octan-1-one
CID 57400434
1-[5-[5-[3-(Dimethylamino)propylsulfonyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
CID 57402234
3-[5-(2-Dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium
CID 57391784
Trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium
CID 57393513
3-[4-(2-Dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium
CID 57398763
3-[6-(2-Dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium
CID 57402240

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine (CID 115085926) is 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine is CNCCCc1cnc(C2CCCCS2(=O)=O)o1.
What is the InChIKey of 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is LKJYGIAOCMPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13-7-4-5-10-9-14-12(17-10)11-6-2-3-8-18(11,15)16/h9,11,13H,2-8H2,1H3.
What are the key properties of 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine?
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 272.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 115085926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).