N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

C22H23N5O3 — CID 118901801

IUPACN-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCN(CC1=CCN=C1)Cc1cnoc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H23N5O3/c28-22(20-11-21(30-26-20)19-5-2-1-3-6-19)24-8-4-10-27(14-17-7-9-23-12-17)15-18-13-25-29-16-18/h1-3,5-7,11-13,16H,4,8-10,14-15H2,(H,24,28)
InChIKeyKVZJYRGQUFLJDF-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.96
Rot. Bonds10

About N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 118901801) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID118901801
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCN(CC1=CCN=C1)Cc1cnoc1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C22H23N5O3/c28-22(20-11-21(30-26-20)19-5-2-1-3-6-19)24-8-4-10-27(14-17-7-9-23-12-17)15-18-13-25-29-16-18/h1-3,5-7,11-13,16H,4,8-10,14-15H2,(H,24,28)
InChIKeyKVZJYRGQUFLJDF-UHFFFAOYSA-N
XLogP2.96
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 118901801) is N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCCCN(CC1=CCN=C1)Cc1cnoc1)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is KVZJYRGQUFLJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(20-11-21(30-26-20)19-5-2-1-3-6-19)24-8-4-10-27(14-17-7-9-23-12-17)15-18-13-25-29-16-18/h1-3,5-7,11-13,16H,4,8-10,14-15H2,(H,24,28).
What are the key properties of N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,2-oxazol-4-ylmethyl(2H-pyrrol-4-ylmethyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118901801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).