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

C13H17N3OS — CID 66349005

IUPACN-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2nnc(C)o2)c1
InChIInChI=1S/C13H17N3OS/c1-3-14-8-11-5-4-6-12(7-11)18-9-13-16-15-10(2)17-13/h4-7,14H,3,8-9H2,1-2H3
InChIKeyNITNDNIZQOUFTO-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.78
Rot. Bonds6

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

N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66349005) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66349005
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2nnc(C)o2)c1
InChIInChI=1S/C13H17N3OS/c1-3-14-8-11-5-4-6-12(7-11)18-9-13-16-15-10(2)17-13/h4-7,14H,3,8-9H2,1-2H3
InChIKeyNITNDNIZQOUFTO-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzaldehyde
CID 66356189
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 25218857
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
2-[(3,4-difluorophenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78814718
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenol
CID 104590639
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66349005) is N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2nnc(C)o2)c1.
What is the InChIKey of N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is NITNDNIZQOUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-14-8-11-5-4-6-12(7-11)18-9-13-16-15-10(2)17-13/h4-7,14H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 263.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66349005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).