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

C11H19N3OS — CID 115078245

IUPACN-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(CC2CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-12-6-2-5-10-13-11(15-14-10)8-9-4-3-7-16-9/h9,12H,2-8H2,1H3
InChIKeyHKRVEAYNONSCAA-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.66
Rot. Bonds6

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

N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 115078245) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID115078245
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC NameN-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCNCCCc1noc(CC2CCCS2)n1
InChIInChI=1S/C11H19N3OS/c1-12-6-2-5-10-13-11(15-14-10)8-9-4-3-7-16-9/h9,12H,2-8H2,1H3
InChIKeyHKRVEAYNONSCAA-UHFFFAOYSA-N
XLogP1.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.66
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-(thian-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078631
N-methyl-3-[5-(thiolan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077404
N-methyl-3-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078241
3-[5-(thian-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078455
N-methyl-3-[3-[(1-methylpiperidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081650
N-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103985627
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
1-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879933
N-methyl-3-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 115081578
N-methyl-1-[2-(thiolan-2-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115083120
5-(thian-2-ylmethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115078441
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 115078245) is N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CNCCCc1noc(CC2CCCS2)n1.
What is the InChIKey of N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is HKRVEAYNONSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-12-6-2-5-10-13-11(15-14-10)8-9-4-3-7-16-9/h9,12H,2-8H2,1H3.
What are the key properties of N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
N-methyl-3-[5-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.66, 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-(thiolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 115078245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).