(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C17H24N2OS — CID 129409721

IUPAC(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCSC1C[C@H]2CC[C@@H](C1)N2C(=O)NCCc1ccccc1
InChIInChI=1S/C17H24N2OS/c1-21-16-11-14-7-8-15(12-16)19(14)17(20)18-10-9-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t14-,15+,16?
InChIKeyDCSXKKOAMRALJU-XYPWUTKMSA-N
MW304.46 g/mol
LogP3.30
Rot. Bonds4

About (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 129409721) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID129409721
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCSC1C[C@H]2CC[C@@H](C1)N2C(=O)NCCc1ccccc1
InChIInChI=1S/C17H24N2OS/c1-21-16-11-14-7-8-15(12-16)19(14)17(20)18-10-9-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t14-,15+,16?
InChIKeyDCSXKKOAMRALJU-XYPWUTKMSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

N-(3-phenylpropyl)-3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 134161266
3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid
CID 122018200
2-(cyclopropanecarbonyl)-N-(2-phenylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 86809220
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
2-benzyl-4-cyclopropyl-N-(2-phenylethyl)piperazine-1-carboxamide
CID 71801351
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 92731410
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 129409721) is (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is CSC1C[C@H]2CC[C@@H](C1)N2C(=O)NCCc1ccccc1.
What is the InChIKey of (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is DCSXKKOAMRALJU-XYPWUTKMSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-21-16-11-14-7-8-15(12-16)19(14)17(20)18-10-9-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t14-,15+,16?.
What are the key properties of (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 304.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 129409721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).