trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine

C16H29N3O3S — CID 97003694

IUPACtrans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine
SMILESCC(C)CCc1noc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)n1
InChIInChI=1S/C16H29N3O3S/c1-12(2)9-10-15-17-16(22-18-15)11-19(3)13-7-5-6-8-14(13)23(4,20)21/h12-14H,5-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyOHAAOJBCZMEXMR-KBPBESRZSA-N
MW343.49 g/mol
LogP2.45
Rot. Bonds7

About trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine

trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine (PubChem CID 97003694) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine
PubChem CID97003694
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Nametrans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine
SMILESCC(C)CCc1noc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)n1
InChIInChI=1S/C16H29N3O3S/c1-12(2)9-10-15-17-16(22-18-15)11-19(3)13-7-5-6-8-14(13)23(4,20)21/h12-14H,5-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyOHAAOJBCZMEXMR-KBPBESRZSA-N
XLogP2.45
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine (CID 97003694) is trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine is CC(C)CCc1noc(CN(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)n1.
What is the InChIKey of trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is OHAAOJBCZMEXMR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-12(2)9-10-15-17-16(22-18-15)11-19(3)13-7-5-6-8-14(13)23(4,20)21/h12-14H,5-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine?
trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 343.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-N-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 97003694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).