N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide

C23H25N3O4 — CID 71620941

IUPACN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cnco4)cc3)C2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-28-19-10-6-18(7-11-19)26-13-21(14-26)30-20-8-4-17(5-9-20)16(2)25-23(27)22-12-24-15-29-22/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyOFVPCVSDDJSQGC-INIZCTEOSA-N
MW407.47 g/mol
LogP3.83
Rot. Bonds8

About N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide

N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide (PubChem CID 71620941) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
PubChem CID71620941
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cnco4)cc3)C2)cc1
InChIInChI=1S/C23H25N3O4/c1-3-28-19-10-6-18(7-11-19)26-13-21(14-26)30-20-8-4-17(5-9-20)16(2)25-23(27)22-12-24-15-29-22/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyOFVPCVSDDJSQGC-INIZCTEOSA-N
XLogP3.83
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide (CID 71620941) is N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide is CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cnco4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is OFVPCVSDDJSQGC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-28-19-10-6-18(7-11-19)26-13-21(14-26)30-20-8-4-17(5-9-20)16(2)25-23(27)22-12-24-15-29-22/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 71620941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).