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

C14H19N3OS — CID 66349428

IUPACN-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2noc(C)n2)c1
InChIInChI=1S/C14H19N3OS/c1-3-7-15-9-12-5-4-6-13(8-12)19-10-14-16-11(2)18-17-14/h4-6,8,15H,3,7,9-10H2,1-2H3
InChIKeyHRENZADIERKIJZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.17
Rot. Bonds7

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

N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66349428) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66349428
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2noc(C)n2)c1
InChIInChI=1S/C14H19N3OS/c1-3-7-15-9-12-5-4-6-13(8-12)19-10-14-16-11(2)18-17-14/h4-6,8,15H,3,7,9-10H2,1-2H3
InChIKeyHRENZADIERKIJZ-UHFFFAOYSA-N
XLogP3.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.17
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-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-methyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64666320
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66348293
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66349428) is N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2noc(C)n2)c1.
What is the InChIKey of N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is HRENZADIERKIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-7-15-9-12-5-4-6-13(8-12)19-10-14-16-11(2)18-17-14/h4-6,8,15H,3,7,9-10H2,1-2H3.
What are the key properties of N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 277.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66349428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).