[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid

C23H19N3O5 — CID 90787505

IUPAC[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid
SMILESO=C(O)NC1=NC(c2ccccc2)(c2cccc(Nc3ccc4c(c3)OCO4)c2)CO1
InChIInChI=1S/C23H19N3O5/c27-22(28)25-21-26-23(13-29-21,15-5-2-1-3-6-15)16-7-4-8-17(11-16)24-18-9-10-19-20(12-18)31-14-30-19/h1-12,24H,13-14H2,(H,25,26)(H,27,28)
InChIKeyUXVIUOQNUYNCEU-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.06
Rot. Bonds4

About [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid

[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid (PubChem CID 90787505) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid
PubChem CID90787505
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid
SMILESO=C(O)NC1=NC(c2ccccc2)(c2cccc(Nc3ccc4c(c3)OCO4)c2)CO1
InChIInChI=1S/C23H19N3O5/c27-22(28)25-21-26-23(13-29-21,15-5-2-1-3-6-15)16-7-4-8-17(11-16)24-18-9-10-19-20(12-18)31-14-30-19/h1-12,24H,13-14H2,(H,25,26)(H,27,28)
InChIKeyUXVIUOQNUYNCEU-UHFFFAOYSA-N
XLogP4.06
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1,3-benzodioxol-5-ylamino)phenyl]-3-phenyl-1,2-dihydropyrrol-5-amine
CID 141243133
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
N-(1,3-benzodioxol-5-yl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219186
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-2-fluorobenzamide
CID 113036145
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
N-[6-(1,3-benzodioxol-5-ylamino)-3-pyridinyl]-2-(2-methylphenyl)acetamide
CID 113021601
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
N-(4-acetylphenyl)-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxamide
CID 109164518
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid?
The IUPAC name of [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid (CID 90787505) is [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid.
What is the SMILES notation for [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid?
The canonical SMILES for [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid is O=C(O)NC1=NC(c2ccccc2)(c2cccc(Nc3ccc4c(c3)OCO4)c2)CO1.
What is the InChIKey of [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid?
The InChIKey is UXVIUOQNUYNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c27-22(28)25-21-26-23(13-29-21,15-5-2-1-3-6-15)16-7-4-8-17(11-16)24-18-9-10-19-20(12-18)31-14-30-19/h1-12,24H,13-14H2,(H,25,26)(H,27,28).
What are the key properties of [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid?
[4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid has a molecular weight of 417.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1,3-benzodioxol-5-ylamino)phenyl]-4-phenyl-5H-1,3-oxazol-2-yl]carbamic acid is sourced from PubChem (CID 90787505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).