N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide

C21H21N3O4 — CID 178171158

IUPACN-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)c1ccc2oc(N3CCCCOC3)nc2c1
InChIInChI=1S/C21H21N3O4/c25-20(22-16-4-6-18-14(11-16)7-10-27-18)15-3-5-19-17(12-15)23-21(28-19)24-8-1-2-9-26-13-24/h3-6,11-12H,1-2,7-10,13H2,(H,22,25)
InChIKeyNMRSPPBIGPPMGR-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.59
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide

N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide (PubChem CID 178171158) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
PubChem CID178171158
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)c1ccc2oc(N3CCCCOC3)nc2c1
InChIInChI=1S/C21H21N3O4/c25-20(22-16-4-6-18-14(11-16)7-10-27-18)15-3-5-19-17(12-15)23-21(28-19)24-8-1-2-9-26-13-24/h3-6,11-12H,1-2,7-10,13H2,(H,22,25)
InChIKeyNMRSPPBIGPPMGR-UHFFFAOYSA-N
XLogP3.59
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-morpholin-4-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881174
N-[2-(3-pyridin-2-ylazetidin-1-yl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 140881186
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-(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-(4,4-difluoropiperidin-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881073
2-(4,4-difluoropiperidin-1-yl)-N-(2,3-dihydro-1-benzofuran-5-yl)-1,3-benzothiazole-5-carboxamide
CID 140881137
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
N-[2-(7-oxa-1-azaspiro[3.5]nonan-1-yl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 140881179
N-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)benzamide
CID 38558648
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753
1-[4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoyl]piperidine-4-carboxylic acid
CID 167849672

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide (CID 178171158) is N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide is O=C(Nc1ccc2c(c1)CCO2)c1ccc2oc(N3CCCCOC3)nc2c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is NMRSPPBIGPPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(22-16-4-6-18-14(11-16)7-10-27-18)15-3-5-19-17(12-15)23-21(28-19)24-8-1-2-9-26-13-24/h3-6,11-12H,1-2,7-10,13H2,(H,22,25).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide?
N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-yl)-2-(1,3-oxazepan-3-yl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 178171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).