1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine

C9H14N2O3S — CID 115084990

IUPAC1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14N2O3S/c1-10-4-8-5-11-9(14-8)7-2-3-15(12,13)6-7/h5,7,10H,2-4,6H2,1H3
InChIKeyTZLLXIXHSSLPLZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.30
Rot. Bonds3

About 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine

1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine (PubChem CID 115084990) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine
PubChem CID115084990
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H14N2O3S/c1-10-4-8-5-11-9(14-8)7-2-3-15(12,13)6-7/h5,7,10H,2-4,6H2,1H3
InChIKeyTZLLXIXHSSLPLZ-UHFFFAOYSA-N
XLogP0.30
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115084978
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 64904807
N-methyl-1-[2-(oxan-2-yl)-1,3-oxazol-5-yl]methanamine
CID 115085883
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115085576
N-methyl-N-[[5-(methylaminomethyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 62428497
1-[2-(1,1-dioxothiolan-3-yl)-1,3-thiazol-5-yl]-N-methylpropan-2-amine
CID 115089834
3-(2-pyrrolidin-2-yl-1,3-oxazol-5-yl)thiolane 1,1-dioxide
CID 115047827
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79145858
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 113289882
N-[2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 64905825
3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 65187171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine (CID 115084990) is 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine is CNCc1cnc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine?
The InChIKey is TZLLXIXHSSLPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-10-4-8-5-11-9(14-8)7-2-3-15(12,13)6-7/h5,7,10H,2-4,6H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine?
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine has a molecular weight of 230.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 115084990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).