5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

C25H25N3O5 — CID 53122961

IUPAC5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C25H25N3O5/c29-24(26-14-17-9-10-20-21(13-17)33-16-32-20)22-23(31-15-27-22)18-7-3-4-8-19(18)25(30)28-11-5-1-2-6-12-28/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16H2,(H,26,29)
InChIKeyONXMBQRSMQJAGZ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.02
Rot. Bonds5

About 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 53122961) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID53122961
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C25H25N3O5/c29-24(26-14-17-9-10-20-21(13-17)33-16-32-20)22-23(31-15-27-22)18-7-3-4-8-19(18)25(30)28-11-5-1-2-6-12-28/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16H2,(H,26,29)
InChIKeyONXMBQRSMQJAGZ-UHFFFAOYSA-N
XLogP4.02
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 53122805
piperidin-1-yl-[2-[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122822
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 110689223
N-[3-[benzyl(methyl)amino]propyl]-5-[2-(piperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 53122841
5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
CID 95090581
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 17416618
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232242
azepan-1-yl-[2-[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122967
azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122960
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 53122961) is 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ONXMBQRSMQJAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-24(26-14-17-9-10-20-21(13-17)33-16-32-20)22-23(31-15-27-22)18-7-3-4-8-19(18)25(30)28-11-5-1-2-6-12-28/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16H2,(H,26,29).
What are the key properties of 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53122961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).