(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H26N2O2S — CID 98164257

IUPAC(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccccc1SC1CCCC1)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C19H26N2O2S/c22-15-11-13-9-10-14(12-15)21(13)19(23)20-17-7-3-4-8-18(17)24-16-5-1-2-6-16/h3-4,7-8,13-16,22H,1-2,5-6,9-12H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyUAPWPUGYNTVFBZ-KBPBESRZSA-N
MW346.50 g/mol
LogP4.24
Rot. Bonds3

About (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 98164257) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID98164257
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccccc1SC1CCCC1)N1[C@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C19H26N2O2S/c22-15-11-13-9-10-14(12-15)21(13)19(23)20-17-7-3-4-8-18(17)24-16-5-1-2-6-16/h3-4,7-8,13-16,22H,1-2,5-6,9-12H2,(H,20,23)/t13-,14-/m0/s1
InChIKeyUAPWPUGYNTVFBZ-KBPBESRZSA-N
XLogP4.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 98164257) is (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccccc1SC1CCCC1)N1[C@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is UAPWPUGYNTVFBZ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26N2O2S/c22-15-11-13-9-10-14(12-15)21(13)19(23)20-17-7-3-4-8-18(17)24-16-5-1-2-6-16/h3-4,7-8,13-16,22H,1-2,5-6,9-12H2,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 98164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).