3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide

C24H22N4O3 — CID 60555246

IUPAC3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
SMILESCC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H22N4O3/c1-15(2)25-24(30)27-21-11-7-6-10-20(21)26-23(29)17-12-13-19-18(14-17)22(31-28-19)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,26,29)(H2,25,27,30)
InChIKeyWTOPPHKMNFWDGR-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.28
Rot. Bonds5

About 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide

3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide (PubChem CID 60555246) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
PubChem CID60555246
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
SMILESCC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C24H22N4O3/c1-15(2)25-24(30)27-21-11-7-6-10-20(21)26-23(29)17-12-13-19-18(14-17)22(31-28-19)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,26,29)(H2,25,27,30)
InChIKeyWTOPPHKMNFWDGR-UHFFFAOYSA-N
XLogP5.28
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51087247
N-[4-(dimethylamino)-2-methylphenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 71895533
3-phenyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,1-benzoxazole-5-carboxamide
CID 35277011
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-(4-methyl-2-pyridinyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24538064
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9476685
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51205503
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24647690
N-[2-(dimethylamino)pyrimidin-5-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 122298037
N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 17478939

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide (CID 60555246) is 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide is CC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide?
The InChIKey is WTOPPHKMNFWDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15(2)25-24(30)27-21-11-7-6-10-20(21)26-23(29)17-12-13-19-18(14-17)22(31-28-19)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,26,29)(H2,25,27,30).
What are the key properties of 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 60555246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).