(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

C15H19N3OS2 — CID 103344419

IUPAC(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCC1SCC(c2noc([C@H](N)c3ccccc3)n2)SC1C
InChIInChI=1S/C15H19N3OS2/c1-9-10(2)21-12(8-20-9)14-17-15(19-18-14)13(16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,16H2,1-2H3/t9?,10?,12?,13-/m1/s1
InChIKeyUDKAWVOZWLEETM-DSQIYCGISA-N
MW321.47 g/mol
LogP3.42
Rot. Bonds3

About (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 103344419) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID103344419
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCC1SCC(c2noc([C@H](N)c3ccccc3)n2)SC1C
InChIInChI=1S/C15H19N3OS2/c1-9-10(2)21-12(8-20-9)14-17-15(19-18-14)13(16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,16H2,1-2H3/t9?,10?,12?,13-/m1/s1
InChIKeyUDKAWVOZWLEETM-DSQIYCGISA-N
XLogP3.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898627
5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344561
5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344279
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500717
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103344423
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 103344546
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 65413074
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373

Frequently Asked Questions

What is the IUPAC name of (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 103344419) is (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is CC1SCC(c2noc([C@H](N)c3ccccc3)n2)SC1C.
What is the InChIKey of (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is UDKAWVOZWLEETM-DSQIYCGISA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-9-10(2)21-12(8-20-9)14-17-15(19-18-14)13(16)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8,16H2,1-2H3/t9?,10?,12?,13-/m1/s1.
What are the key properties of (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 321.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 103344419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).