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

C12H21N3OS — CID 115078631

IUPACN-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(CC2CCCSC2)n1
InChIInChI=1S/C12H21N3OS/c1-13-6-2-5-11-14-12(16-15-11)8-10-4-3-7-17-9-10/h10,13H,2-9H2,1H3
InChIKeyBQXOGWZFLUSFDY-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.91
Rot. Bonds6

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

N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 115078631) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID115078631
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(CC2CCCSC2)n1
InChIInChI=1S/C12H21N3OS/c1-13-6-2-5-11-14-12(16-15-11)8-10-4-3-7-17-9-10/h10,13H,2-9H2,1H3
InChIKeyBQXOGWZFLUSFDY-UHFFFAOYSA-N
XLogP1.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
2-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 115078512
N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078245
[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078484
3-[3-(thian-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081659
N-methyl-3-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078241
3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078468
1-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879933
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
3-piperidin-4-yl-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078537
N-methyl-3-[5-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 83136979
N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081578

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 115078631) is N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CNCCCc1noc(CC2CCCSC2)n1.
What is the InChIKey of N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is BQXOGWZFLUSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-13-6-2-5-11-14-12(16-15-11)8-10-4-3-7-17-9-10/h10,13H,2-9H2,1H3.
What are the key properties of N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 255.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 115078631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).