N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine

C16H18N4OS — CID 91839982

IUPACN-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine
SMILESCSCc1noc(CN(C)Cc2cnc3ccccc3c2)n1
InChIInChI=1S/C16H18N4OS/c1-20(10-16-18-15(11-22-2)19-21-16)9-12-7-13-5-3-4-6-14(13)17-8-12/h3-8H,9-11H2,1-2H3
InChIKeyYLYDNKFKFNSONO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.11
Rot. Bonds6

About N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine

N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine (PubChem CID 91839982) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine
PubChem CID91839982
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine
SMILESCSCc1noc(CN(C)Cc2cnc3ccccc3c2)n1
InChIInChI=1S/C16H18N4OS/c1-20(10-16-18-15(11-22-2)19-21-16)9-12-7-13-5-3-4-6-14(13)17-8-12/h3-8H,9-11H2,1-2H3
InChIKeyYLYDNKFKFNSONO-UHFFFAOYSA-N
XLogP3.11
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine (CID 91839982) is N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine is CSCc1noc(CN(C)Cc2cnc3ccccc3c2)n1.
What is the InChIKey of N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine?
The InChIKey is YLYDNKFKFNSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-20(10-16-18-15(11-22-2)19-21-16)9-12-7-13-5-3-4-6-14(13)17-8-12/h3-8H,9-11H2,1-2H3.
What are the key properties of N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine?
N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine has a molecular weight of 314.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-quinolin-3-ylmethanamine is sourced from PubChem (CID 91839982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).