N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine

C12H16N2OS — CID 115087589

IUPACN-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine
SMILESCNCCCc1cnc(Cc2cccs2)o1
InChIInChI=1S/C12H16N2OS/c1-13-6-2-4-10-9-14-12(15-10)8-11-5-3-7-16-11/h3,5,7,9,13H,2,4,6,8H2,1H3
InChIKeySWCPXFOWINRUIU-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.48
Rot. Bonds6

About N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine

N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine (PubChem CID 115087589) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine
PubChem CID115087589
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine
SMILESCNCCCc1cnc(Cc2cccs2)o1
InChIInChI=1S/C12H16N2OS/c1-13-6-2-4-10-9-14-12(15-10)8-11-5-3-7-16-11/h3,5,7,9,13H,2,4,6,8H2,1H3
InChIKeySWCPXFOWINRUIU-UHFFFAOYSA-N
XLogP2.48
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine (CID 115087589) is N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine is CNCCCc1cnc(Cc2cccs2)o1.
What is the InChIKey of N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine?
The InChIKey is SWCPXFOWINRUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-6-2-4-10-9-14-12(15-10)8-11-5-3-7-16-11/h3,5,7,9,13H,2,4,6,8H2,1H3.
What are the key properties of N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine?
N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]propan-1-amine is sourced from PubChem (CID 115087589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).