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

C23H31N5O5S — CID 68519081

IUPACN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C23H31N5O5S/c1-17-23(18(2)33-25-17)34(29,30)26(3)8-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22H,8-11,13-16H2,1-3H3
InChIKeyNJAKHOSWSSLROL-UHFFFAOYSA-N
MW489.60 g/mol
LogP1.25
Rot. Bonds9

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

N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 68519081) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
PubChem CID68519081
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C23H31N5O5S/c1-17-23(18(2)33-25-17)34(29,30)26(3)8-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22H,8-11,13-16H2,1-3H3
InChIKeyNJAKHOSWSSLROL-UHFFFAOYSA-N
XLogP1.25
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 68519081) is N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)CCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2.
What is the InChIKey of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is NJAKHOSWSSLROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-17-23(18(2)33-25-17)34(29,30)26(3)8-9-27-13-21-15-28(16-22(14-27)32-21)10-11-31-20-6-4-19(12-24)5-7-20/h4-7,21-22H,8-11,13-16H2,1-3H3.
What are the key properties of N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 68519081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).