1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea

C24H26N4O3 — CID 141017006

IUPAC1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2(C)c2ncco2)cc1
InChIInChI=1S/C24H26N4O3/c1-17-6-3-4-7-20(17)27-23(30)26-19-10-8-18(9-11-19)16-21(29)28-14-5-12-24(28,2)22-25-13-15-31-22/h3-4,6-11,13,15H,5,12,14,16H2,1-2H3,(H2,26,27,30)
InChIKeyHGCOJDMDVYFJJQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea

1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 141017006) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
PubChem CID141017006
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2(C)c2ncco2)cc1
InChIInChI=1S/C24H26N4O3/c1-17-6-3-4-7-20(17)27-23(30)26-19-10-8-18(9-11-19)16-21(29)28-14-5-12-24(28,2)22-25-13-15-31-22/h3-4,6-11,13,15H,5,12,14,16H2,1-2H3,(H2,26,27,30)
InChIKeyHGCOJDMDVYFJJQ-UHFFFAOYSA-N
XLogP4.71
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea (CID 141017006) is 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2(C)c2ncco2)cc1.
What is the InChIKey of 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is HGCOJDMDVYFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-6-3-4-7-20(17)27-23(30)26-19-10-8-18(9-11-19)16-21(29)28-14-5-12-24(28,2)22-25-13-15-31-22/h3-4,6-11,13,15H,5,12,14,16H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 418.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-methyl-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 141017006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).