N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide

C21H18N4O5 — CID 100624637

IUPACN-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide
SMILESCN1C(=O)C(=O)N(CCCNC(=O)c2ccc3nc(-c4ccccc4)oc3c2)C1=O
InChIInChI=1S/C21H18N4O5/c1-24-19(27)20(28)25(21(24)29)11-5-10-22-17(26)14-8-9-15-16(12-14)30-18(23-15)13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,26)
InChIKeyFXWNSTZDPZKCSX-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.04
Rot. Bonds6

About N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide

N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide (PubChem CID 100624637) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide
PubChem CID100624637
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide
SMILESCN1C(=O)C(=O)N(CCCNC(=O)c2ccc3nc(-c4ccccc4)oc3c2)C1=O
InChIInChI=1S/C21H18N4O5/c1-24-19(27)20(28)25(21(24)29)11-5-10-22-17(26)14-8-9-15-16(12-14)30-18(23-15)13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,26)
InChIKeyFXWNSTZDPZKCSX-UHFFFAOYSA-N
XLogP2.04
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-pyridin-3-yl-1,3-benzoxazole-6-carboxamide
CID 134798057
N-(3-methoxypropyl)-2-pyridin-4-yl-1,3-benzoxazole-6-carboxamide
CID 134797727
2-(3-methoxyphenyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-benzoxazole-6-carboxamide
CID 26324000
N-(2-phenylethyl)-2-pyridin-2-yl-1,3-benzoxazole-6-carboxamide
CID 134798841
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 72927113
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
3-(2-phenyl-1,3-benzoxazole-6-carbonyl)pentanoic acid
CID 67466234
N-(2-methoxyethyl)-2-(6-methyl-2-pyridinyl)-1,3-benzoxazole-6-carboxamide
CID 134799037
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide (CID 100624637) is N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide is CN1C(=O)C(=O)N(CCCNC(=O)c2ccc3nc(-c4ccccc4)oc3c2)C1=O.
What is the InChIKey of N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is FXWNSTZDPZKCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-24-19(27)20(28)25(21(24)29)11-5-10-22-17(26)14-8-9-15-16(12-14)30-18(23-15)13-6-3-2-4-7-13/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,26).
What are the key properties of N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide?
N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)propyl]-2-phenyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 100624637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).