(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine

C15H19N3OS2 — CID 104983480

IUPAC(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
SMILESN[C@@H](CCc1ccccc1)c1nc(C2CSCCS2)no1
InChIInChI=1S/C15H19N3OS2/c16-12(7-6-11-4-2-1-3-5-11)15-17-14(18-19-15)13-10-20-8-9-21-13/h1-5,12-13H,6-10,16H2/t12-,13?/m0/s1
InChIKeyUNCHLVIZSOMVIA-UEWDXFNNSA-N
MW321.47 g/mol
LogP3.22
Rot. Bonds5

About (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine

(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine (PubChem CID 104983480) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
PubChem CID104983480
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
SMILESN[C@@H](CCc1ccccc1)c1nc(C2CSCCS2)no1
InChIInChI=1S/C15H19N3OS2/c16-12(7-6-11-4-2-1-3-5-11)15-17-14(18-19-15)13-10-20-8-9-21-13/h1-5,12-13H,6-10,16H2/t12-,13?/m0/s1
InChIKeyUNCHLVIZSOMVIA-UEWDXFNNSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 79971098
1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 114918109
(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-phenylpropan-1-amine
CID 104983433
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 79972361
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
CID 107473492
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 79972377
5-(1-amino-3-phenylpropyl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 114918225
(1S)-1-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983509
(1S)-1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-3-phenylpropan-1-amine
CID 104983451
(1S)-3-phenyl-1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104983514
(1R)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 118879260
3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79966380

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine?
The IUPAC name of (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine (CID 104983480) is (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine is N[C@@H](CCc1ccccc1)c1nc(C2CSCCS2)no1.
What is the InChIKey of (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine?
The InChIKey is UNCHLVIZSOMVIA-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H19N3OS2/c16-12(7-6-11-4-2-1-3-5-11)15-17-14(18-19-15)13-10-20-8-9-21-13/h1-5,12-13H,6-10,16H2/t12-,13?/m0/s1.
What are the key properties of (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine?
(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine has a molecular weight of 321.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine is sourced from PubChem (CID 104983480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).