N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine

C11H16N4OS — CID 55120943

IUPACN-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCNCCCc1nc(Cc2nc(C)cs2)no1
InChIInChI=1S/C11H16N4OS/c1-8-7-17-11(13-8)6-9-14-10(16-15-9)4-3-5-12-2/h7,12H,3-6H2,1-2H3
InChIKeyBVHFLOIFIITWAI-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.58
Rot. Bonds6

About N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine

N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 55120943) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID55120943
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC NameN-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCNCCCc1nc(Cc2nc(C)cs2)no1
InChIInChI=1S/C11H16N4OS/c1-8-7-17-11(13-8)6-9-14-10(16-15-9)4-3-5-12-2/h7,12H,3-6H2,1-2H3
InChIKeyBVHFLOIFIITWAI-UHFFFAOYSA-N
XLogP1.58
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 55120943) is N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CNCCCc1nc(Cc2nc(C)cs2)no1.
What is the InChIKey of N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is BVHFLOIFIITWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-8-7-17-11(13-8)6-9-14-10(16-15-9)4-3-5-12-2/h7,12H,3-6H2,1-2H3.
What are the key properties of N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 252.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 55120943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).