cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine

C17H28N2OS — CID 125140766

IUPACcis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine
SMILESCc1cccnc1[C@@H]1CCC[C@H](N(C)[C@@H](C)C[S@@](C)=O)C1
InChIInChI=1S/C17H28N2OS/c1-13-7-6-10-18-17(13)15-8-5-9-16(11-15)19(3)14(2)12-21(4)20/h6-7,10,14-16H,5,8-9,11-12H2,1-4H3/t14-,15+,16-,21+/m0/s1
InChIKeyGUCFOASIHQVRTE-KGWSRGFLSA-N
MW308.49 g/mol
LogP3.12
Rot. Bonds5

About cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine

cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine (PubChem CID 125140766) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine
PubChem CID125140766
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Namecis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine
SMILESCc1cccnc1[C@@H]1CCC[C@H](N(C)[C@@H](C)C[S@@](C)=O)C1
InChIInChI=1S/C17H28N2OS/c1-13-7-6-10-18-17(13)15-8-5-9-16(11-15)19(3)14(2)12-21(4)20/h6-7,10,14-16H,5,8-9,11-12H2,1-4H3/t14-,15+,16-,21+/m0/s1
InChIKeyGUCFOASIHQVRTE-KGWSRGFLSA-N
XLogP3.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine (CID 125140766) is cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine is Cc1cccnc1[C@@H]1CCC[C@H](N(C)[C@@H](C)C[S@@](C)=O)C1.
What is the InChIKey of cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine?
The InChIKey is GUCFOASIHQVRTE-KGWSRGFLSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13-7-6-10-18-17(13)15-8-5-9-16(11-15)19(3)14(2)12-21(4)20/h6-7,10,14-16H,5,8-9,11-12H2,1-4H3/t14-,15+,16-,21+/m0/s1.
What are the key properties of cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine?
cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine has a molecular weight of 308.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-methyl-3-(3-methyl-2-pyridinyl)-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 125140766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).