(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C16H21N3OS — CID 104909434

IUPAC(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCC[C@@H](N)c1nc(C2(c3ccccc3)CCC2)no1
InChIInChI=1S/C16H21N3OS/c1-21-11-8-13(17)14-18-15(19-20-14)16(9-5-10-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,17H2,1H3/t13-/m1/s1
InChIKeyHZUBDWLAVPVBGM-CYBMUJFWSA-N
MW303.43 g/mol
LogP3.29
Rot. Bonds6

About (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104909434) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104909434
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCSCC[C@@H](N)c1nc(C2(c3ccccc3)CCC2)no1
InChIInChI=1S/C16H21N3OS/c1-21-11-8-13(17)14-18-15(19-20-14)16(9-5-10-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,17H2,1H3/t13-/m1/s1
InChIKeyHZUBDWLAVPVBGM-CYBMUJFWSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104909434) is (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CSCC[C@@H](N)c1nc(C2(c3ccccc3)CCC2)no1.
What is the InChIKey of (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is HZUBDWLAVPVBGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-21-11-8-13(17)14-18-15(19-20-14)16(9-5-10-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,17H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104909434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).