N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine

C12H20N2OS — CID 115082248

IUPACN-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine
SMILESCNCCCc1coc(C2CCSCC2)n1
InChIInChI=1S/C12H20N2OS/c1-13-6-2-3-11-9-15-12(14-11)10-4-7-16-8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyMXIIEIBCVNPGFO-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.44
Rot. Bonds5

About N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine

N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine (PubChem CID 115082248) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine
PubChem CID115082248
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine
SMILESCNCCCc1coc(C2CCSCC2)n1
InChIInChI=1S/C12H20N2OS/c1-13-6-2-3-11-9-15-12(14-11)10-4-7-16-8-5-10/h9-10,13H,2-8H2,1H3
InChIKeyMXIIEIBCVNPGFO-UHFFFAOYSA-N
XLogP2.44
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[2-(thiolan-3-yl)-1,3-oxazol-4-yl]ethanamine
CID 115082088
3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine
CID 115035817
3-[2-(1-ethylpiperidin-4-yl)-1,3-oxazol-4-yl]-N-methylpropan-1-amine
CID 115082255
N-methyl-3-[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]propan-1-amine
CID 115082711
[2-(thian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082133
N-methyl-3-[2-(thian-4-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 115087886
2-[2-(thiolan-3-yl)-1,3-oxazol-4-yl]ethanol
CID 115082019
3-[2-(1-ethylpyrrolidin-2-yl)-1,3-oxazol-4-yl]-N-methylpropan-1-amine
CID 115082861
2-cyclopropyl-4-propyl-1,3-oxazole
CID 89181319
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
N-methyl-3-[2-(oxan-4-ylmethyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115082555
N-methyl-3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115082563

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine (CID 115082248) is N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine is CNCCCc1coc(C2CCSCC2)n1.
What is the InChIKey of N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine?
The InChIKey is MXIIEIBCVNPGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-13-6-2-3-11-9-15-12(14-11)10-4-7-16-8-5-10/h9-10,13H,2-8H2,1H3.
What are the key properties of N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine?
N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine has a molecular weight of 240.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(thian-4-yl)-1,3-oxazol-4-yl]propan-1-amine is sourced from PubChem (CID 115082248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).