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

C13H22N2O3S — CID 104522627

IUPACN-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C13H22N2O3S/c1-2-7-14-8-6-13-15-10-11(18-13)12-5-3-4-9-19(12,16)17/h10,12,14H,2-9H2,1H3
InChIKeyDRPOYZFBPXJZMG-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.86
Rot. Bonds6

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

N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (PubChem CID 104522627) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
PubChem CID104522627
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1ncc(C2CCCCS2(=O)=O)o1
InChIInChI=1S/C13H22N2O3S/c1-2-7-14-8-6-13-15-10-11(18-13)12-5-3-4-9-19(12,16)17/h10,12,14H,2-9H2,1H3
InChIKeyDRPOYZFBPXJZMG-UHFFFAOYSA-N
XLogP1.86
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine (CID 104522627) is N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is CCCNCCc1ncc(C2CCCCS2(=O)=O)o1.
What is the InChIKey of N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
The InChIKey is DRPOYZFBPXJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-7-14-8-6-13-15-10-11(18-13)12-5-3-4-9-19(12,16)17/h10,12,14H,2-9H2,1H3.
What are the key properties of N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine has a molecular weight of 286.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 104522627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).