3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

C25H26N4O5 — CID 15942650

IUPAC3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1
InChIInChI=1S/C25H26N4O5/c1-28-11-7-23(27-28)26-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-9-2-10-29/h3-7,11,13-15,20H,2,8-10,12,16H2,1H3,(H,26,27,30)/t20-/m0/s1
InChIKeyOWYQJIVXRJTZNY-FQEVSTJZSA-N
MW462.51 g/mol
LogP3.48
Rot. Bonds7

About 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide

3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 15942650) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID15942650
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1
InChIInChI=1S/C25H26N4O5/c1-28-11-7-23(27-28)26-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-9-2-10-29/h3-7,11,13-15,20H,2,8-10,12,16H2,1H3,(H,26,27,30)/t20-/m0/s1
InChIKeyOWYQJIVXRJTZNY-FQEVSTJZSA-N
XLogP3.48
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 15942650) is 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1.
What is the InChIKey of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is OWYQJIVXRJTZNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-28-11-7-23(27-28)26-24(30)18-13-21(15-22(14-18)34-20-8-12-32-16-20)33-19-5-3-17(4-6-19)25(31)29-9-2-10-29/h3-7,11,13-15,20H,2,8-10,12,16H2,1H3,(H,26,27,30)/t20-/m0/s1.
What are the key properties of 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide?
3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 462.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidine-1-carbonyl)phenoxy]-N-(1-methylpyrazol-3-yl)-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 15942650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).