[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

C22H23N3O3 — CID 144533546

IUPAC[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCC4C)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C22H23N3O3/c1-14-4-3-13-25(14)19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(23-22(26)27)15(2)24-28-21/h5-12,14,23H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyJGHAEUMCXGMYRI-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.40
Rot. Bonds4

About [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid

[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (PubChem CID 144533546) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
PubChem CID144533546
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCC4C)cc3)cc2)c1NC(=O)O
InChIInChI=1S/C22H23N3O3/c1-14-4-3-13-25(14)19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(23-22(26)27)15(2)24-28-21/h5-12,14,23H,3-4,13H2,1-2H3,(H,26,27)
InChIKeyJGHAEUMCXGMYRI-UHFFFAOYSA-N
XLogP5.40
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid (CID 144533546) is [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is Cc1noc(-c2ccc(-c3ccc(N4CCCC4C)cc3)cc2)c1NC(=O)O.
What is the InChIKey of [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is JGHAEUMCXGMYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-4-3-13-25(14)19-11-9-17(10-12-19)16-5-7-18(8-6-16)21-20(23-22(26)27)15(2)24-28-21/h5-12,14,23H,3-4,13H2,1-2H3,(H,26,27).
What are the key properties of [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid?
[3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 377.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[4-[4-(2-methylpyrrolidin-1-yl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 144533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).