(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine

C14H27N3S — CID 177148426

IUPAC(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(CSN2C3CC[C@@H]2CC(N)C3)CC1
InChIInChI=1S/C14H27N3S/c1-16-6-4-11(5-7-16)10-18-17-13-2-3-14(17)9-12(15)8-13/h11-14H,2-10,15H2,1H3/t12?,13-,14?/m1/s1
InChIKeyWUAAQOSNTIDHEX-ROKHWSDSSA-N
MW269.46 g/mol
LogP1.93
Rot. Bonds3

About (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine

(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 177148426) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID177148426
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1CCC(CSN2C3CC[C@@H]2CC(N)C3)CC1
InChIInChI=1S/C14H27N3S/c1-16-6-4-11(5-7-16)10-18-17-13-2-3-14(17)9-12(15)8-13/h11-14H,2-10,15H2,1H3/t12?,13-,14?/m1/s1
InChIKeyWUAAQOSNTIDHEX-ROKHWSDSSA-N
XLogP1.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(1-methylpyrrolidin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 62739495
3-[[(1-methylpiperidin-4-yl)methylamino]methyl]cyclobutan-1-amine
CID 115214151
8-(2-methylsulfanylethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63960241
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 146238903
ethane;1-methylpiperidin-4-amine
CID 123622295
ethane;(1-methylpiperidin-4-yl)methanamine
CID 91043349
1-N-[2-[(1-methylpiperidin-4-yl)amino]ethyl]cyclobutane-1,3-diamine
CID 170106320
cyclobutanamine;1-methylpyrrolidine
CID 167503696
8-(1-methylsulfanylpropan-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 112704244
(4R)-1-methylazocan-4-amine
CID 166102588
1-N-(1-methylpiperidin-4-yl)cyclobutane-1,3-diamine
CID 80559526
2-(1-methylpiperidin-4-yl)acetyl chloride
CID 13282022

Frequently Asked Questions

What is the IUPAC name of (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 177148426) is (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine is CN1CCC(CSN2C3CC[C@@H]2CC(N)C3)CC1.
What is the InChIKey of (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is WUAAQOSNTIDHEX-ROKHWSDSSA-N. The full InChI is InChI=1S/C14H27N3S/c1-16-6-4-11(5-7-16)10-18-17-13-2-3-14(17)9-12(15)8-13/h11-14H,2-10,15H2,1H3/t12?,13-,14?/m1/s1.
What are the key properties of (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine?
(5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 269.46 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-[(1-methylpiperidin-4-yl)methylsulfanyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 177148426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).