N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

C23H20N4O3 — CID 155513310

IUPACN-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESO=C(Nc1ccc(Cn2c(=O)oc3ccccc32)cc1)N1CC(c2cccnc2)C1
InChIInChI=1S/C23H20N4O3/c28-22(26-14-18(15-26)17-4-3-11-24-12-17)25-19-9-7-16(8-10-19)13-27-20-5-1-2-6-21(20)30-23(27)29/h1-12,18H,13-15H2,(H,25,28)
InChIKeyQIWYLLHKVJJJGA-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.67
Rot. Bonds4

About N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide

N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (PubChem CID 155513310) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
PubChem CID155513310
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
SMILESO=C(Nc1ccc(Cn2c(=O)oc3ccccc32)cc1)N1CC(c2cccnc2)C1
InChIInChI=1S/C23H20N4O3/c28-22(26-14-18(15-26)17-4-3-11-24-12-17)25-19-9-7-16(8-10-19)13-27-20-5-1-2-6-21(20)30-23(27)29/h1-12,18H,13-15H2,(H,25,28)
InChIKeyQIWYLLHKVJJJGA-UHFFFAOYSA-N
XLogP3.67
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The IUPAC name of N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide (CID 155513310) is N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide.
What is the SMILES notation for N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The canonical SMILES for N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is O=C(Nc1ccc(Cn2c(=O)oc3ccccc32)cc1)N1CC(c2cccnc2)C1.
What is the InChIKey of N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
The InChIKey is QIWYLLHKVJJJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(26-14-18(15-26)17-4-3-11-24-12-17)25-19-9-7-16(8-10-19)13-27-20-5-1-2-6-21(20)30-23(27)29/h1-12,18H,13-15H2,(H,25,28).
What are the key properties of N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide?
N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide is sourced from PubChem (CID 155513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).