N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C23H31N5O5S — CID 11562222

IUPACN-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C23H31N5O5S/c1-17-23(18(2)33-26-17)34(29,30)25-8-3-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22,25H,3,8-11,13-16H2,1-2H3
InChIKeyFIJVLWXAIQSMQM-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.30
Rot. Bonds10

About N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 11562222) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID11562222
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C23H31N5O5S/c1-17-23(18(2)33-26-17)34(29,30)25-8-3-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22,25H,3,8-11,13-16H2,1-2H3
InChIKeyFIJVLWXAIQSMQM-UHFFFAOYSA-N
XLogP1.30
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 11562222) is N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2.
What is the InChIKey of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is FIJVLWXAIQSMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-17-23(18(2)33-26-17)34(29,30)25-8-3-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22,25H,3,8-11,13-16H2,1-2H3.
What are the key properties of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 1.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11562222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).