N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine

C12H21N3OS — CID 114238222

IUPACN-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine
SMILESCNCc1coc(N2CCCC(SC)CC2)n1
InChIInChI=1S/C12H21N3OS/c1-13-8-10-9-16-12(14-10)15-6-3-4-11(17-2)5-7-15/h9,11,13H,3-8H2,1-2H3
InChIKeyWBLOVRAZNFOVNK-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.12
Rot. Bonds4

About N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine

N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine (PubChem CID 114238222) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine
PubChem CID114238222
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine
SMILESCNCc1coc(N2CCCC(SC)CC2)n1
InChIInChI=1S/C12H21N3OS/c1-13-8-10-9-16-12(14-10)15-6-3-4-11(17-2)5-7-15/h9,11,13H,3-8H2,1-2H3
InChIKeyWBLOVRAZNFOVNK-UHFFFAOYSA-N
XLogP2.12
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine (CID 114238222) is N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine is CNCc1coc(N2CCCC(SC)CC2)n1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine?
The InChIKey is WBLOVRAZNFOVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-13-8-10-9-16-12(14-10)15-6-3-4-11(17-2)5-7-15/h9,11,13H,3-8H2,1-2H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine?
N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine has a molecular weight of 255.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methylsulfanylazepan-1-yl)-1,3-oxazol-4-yl]methanamine is sourced from PubChem (CID 114238222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).