N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

C22H21N3O5 — CID 140881179

IUPACN-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCC34CCOCC4)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O5/c26-20(14-1-3-18-19(11-14)29-13-28-18)23-15-2-4-17-16(12-15)24-21(30-17)25-8-5-22(25)6-9-27-10-7-22/h1-4,11-12H,5-10,13H2,(H,23,26)
InChIKeyMLFKUOFWSHTGOJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.57
Rot. Bonds3

About N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 140881179) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID140881179
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCC34CCOCC4)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O5/c26-20(14-1-3-18-19(11-14)29-13-28-18)23-15-2-4-17-16(12-15)24-21(30-17)25-8-5-22(25)6-9-27-10-7-22/h1-4,11-12H,5-10,13H2,(H,23,26)
InChIKeyMLFKUOFWSHTGOJ-UHFFFAOYSA-N
XLogP3.57
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 140881038
N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881073
N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 140881089
N-[2-(4-hydroxypiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881045
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045
N-[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 1295986
N-[2-(3-morpholin-4-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881174
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 53047921
N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
CID 178171158
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide (CID 140881179) is N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2oc(N3CCC34CCOCC4)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MLFKUOFWSHTGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-20(14-1-3-18-19(11-14)29-13-28-18)23-15-2-4-17-16(12-15)24-21(30-17)25-8-5-22(25)6-9-27-10-7-22/h1-4,11-12H,5-10,13H2,(H,23,26).
What are the key properties of N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 140881179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).