(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C15H27N3O2S — CID 104909658

IUPAC(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)CCSC)n2)CCC(C)(C)CC1
InChIInChI=1S/C15H27N3O2S/c1-14(2)6-8-15(19-3,9-7-14)13-17-12(20-18-13)11(16)5-10-21-4/h11H,5-10,16H2,1-4H3/t11-/m0/s1
InChIKeyVKXHRIAVPGYVNJ-NSHDSACASA-N
MW313.47 g/mol
LogP3.26
Rot. Bonds6

About (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 104909658) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID104909658
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)CCSC)n2)CCC(C)(C)CC1
InChIInChI=1S/C15H27N3O2S/c1-14(2)6-8-15(19-3,9-7-14)13-17-12(20-18-13)11(16)5-10-21-4/h11H,5-10,16H2,1-4H3/t11-/m0/s1
InChIKeyVKXHRIAVPGYVNJ-NSHDSACASA-N
XLogP3.26
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine with MolForge

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Related Compounds

1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 116742099
(1R)-1-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909661
(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909650
1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116742107
(1R)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899717
(1R)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565597
(1R)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915552
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 114918176
(1R)-3-methylsulfanyl-1-[3-(1-phenylcyclobutyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909434
1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]but-3-yn-1-amine
CID 116701304
(1S)-1-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899927

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 104909658) is (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is COC1(c2noc([C@@H](N)CCSC)n2)CCC(C)(C)CC1.
What is the InChIKey of (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is VKXHRIAVPGYVNJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-14(2)6-8-15(19-3,9-7-14)13-17-12(20-18-13)11(16)5-10-21-4/h11H,5-10,16H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 104909658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).