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

C22H29N5O5S — CID 11591010

IUPACN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C22H29N5O5S/c1-16-22(17(2)32-25-16)33(28,29)24-7-8-26-12-20-14-27(15-21(13-26)31-20)9-10-30-19-5-3-18(11-23)4-6-19/h3-6,20-21,24H,7-10,12-15H2,1-2H3
InChIKeyXLPZOINVUSQMJC-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.91
Rot. Bonds9

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

N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 11591010) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 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]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID11591010
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC NameN-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
InChIInChI=1S/C22H29N5O5S/c1-16-22(17(2)32-25-16)33(28,29)24-7-8-26-12-20-14-27(15-21(13-26)31-20)9-10-30-19-5-3-18(11-23)4-6-19/h3-6,20-21,24H,7-10,12-15H2,1-2H3
InChIKeyXLPZOINVUSQMJC-UHFFFAOYSA-N
XLogP0.91
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-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]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 11591010) is N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-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]-3,5-dimethyl-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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCN1CC2CN(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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is XLPZOINVUSQMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-16-22(17(2)32-25-16)33(28,29)24-7-8-26-12-20-14-27(15-21(13-26)31-20)9-10-30-19-5-3-18(11-23)4-6-19/h3-6,20-21,24H,7-10,12-15H2,1-2H3.
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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 475.57 g/mol, XLogP of 0.91, 9 rotatable bonds, 1 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]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11591010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).