3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine

C15H27N3O2S — CID 106474486

IUPAC3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1c1nc(CSCC(C)C)no1
InChIInChI=1S/C15H27N3O2S/c1-4-6-16-13-5-7-19-8-12(13)15-17-14(18-20-15)10-21-9-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyHIZJFAHRGXCIKC-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.83
Rot. Bonds8

About 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine

3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine (PubChem CID 106474486) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine.

Molecular Properties

Compound Name3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine
PubChem CID106474486
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1c1nc(CSCC(C)C)no1
InChIInChI=1S/C15H27N3O2S/c1-4-6-16-13-5-7-19-8-12(13)15-17-14(18-20-15)10-21-9-11(2)3/h11-13,16H,4-10H2,1-3H3
InChIKeyHIZJFAHRGXCIKC-UHFFFAOYSA-N
XLogP2.83
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine?
The IUPAC name of 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine (CID 106474486) is 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine.
What is the SMILES notation for 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine?
The canonical SMILES for 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine is CCCNC1CCOCC1c1nc(CSCC(C)C)no1.
What is the InChIKey of 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine?
The InChIKey is HIZJFAHRGXCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-4-6-16-13-5-7-19-8-12(13)15-17-14(18-20-15)10-21-9-11(2)3/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine?
3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine has a molecular weight of 313.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propyloxan-4-amine is sourced from PubChem (CID 106474486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).