N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H19F2N3O4 — CID 140881089

IUPACN-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCCC(F)(F)C3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19F2N3O4/c22-21(23)6-1-7-26(12-21)20-25-15-11-14(3-5-16(15)30-20)24-19(27)13-2-4-17-18(10-13)29-9-8-28-17/h2-5,10-11H,1,6-9,12H2,(H,24,27)
InChIKeyYFJOUFDNSCKWIF-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.09
Rot. Bonds3

About N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 140881089) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID140881089
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2oc(N3CCCC(F)(F)C3)nc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19F2N3O4/c22-21(23)6-1-7-26(12-21)20-25-15-11-14(3-5-16(15)30-20)24-19(27)13-2-4-17-18(10-13)29-9-8-28-17/h2-5,10-11H,1,6-9,12H2,(H,24,27)
InChIKeyYFJOUFDNSCKWIF-UHFFFAOYSA-N
XLogP4.09
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881073
N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881179
N-[2-(4-hydroxypiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881045
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-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
CID 178171158
N-[2-(3-morpholin-4-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881174
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-[2-(3-pyridin-2-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881186
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1364062

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 140881089) is N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc2oc(N3CCCC(F)(F)C3)nc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YFJOUFDNSCKWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c22-21(23)6-1-7-26(12-21)20-25-15-11-14(3-5-16(15)30-20)24-19(27)13-2-4-17-18(10-13)29-9-8-28-17/h2-5,10-11H,1,6-9,12H2,(H,24,27).
What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 140881089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).