(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C17H24N2O2S — CID 99823913

IUPAC(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCSCc1cccc(CNC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C17H24N2O2S/c1-22-11-13-4-2-3-12(7-13)10-18-17(21)19-14-5-6-15(19)9-16(20)8-14/h2-4,7,14-16,20H,5-6,8-11H2,1H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyUYVUUDDJNFNWNB-GJZGRUSLSA-N
MW320.46 g/mol
LogP2.75
Rot. Bonds4

About (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 99823913) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID99823913
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCSCc1cccc(CNC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c1
InChIInChI=1S/C17H24N2O2S/c1-22-11-13-4-2-3-12(7-13)10-18-17(21)19-14-5-6-15(19)9-16(20)8-14/h2-4,7,14-16,20H,5-6,8-11H2,1H3,(H,18,21)/t14-,15-/m0/s1
InChIKeyUYVUUDDJNFNWNB-GJZGRUSLSA-N
XLogP2.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

(1S,5S)-N-[(2S)-2-benzyl-3-methylbutyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429272
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99828041
(1S,5R)-3-methylsulfanyl-N-(2-phenylethyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129409721
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
N-(1,3-benzodioxol-5-ylmethyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121178356
3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 78955075
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
N-(4-acetylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63762447
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
(1S,5S)-N-(pyridin-3-ylmethyl)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129416273
3-[[[(3S,5R)-3-hydroxy-5-methylpiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 167957368

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 99823913) is (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is CSCc1cccc(CNC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c1.
What is the InChIKey of (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is UYVUUDDJNFNWNB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-22-11-13-4-2-3-12(7-13)10-18-17(21)19-14-5-6-15(19)9-16(20)8-14/h2-4,7,14-16,20H,5-6,8-11H2,1H3,(H,18,21)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-hydroxy-N-[[3-(methylsulfanylmethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 99823913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).