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

C23H25N5O3 — CID 141017005

IUPAC1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(N)CC2c2ncco2)cc1
InChIInChI=1S/C23H25N5O3/c1-15-4-2-3-5-19(15)27-23(30)26-18-8-6-16(7-9-18)12-21(29)28-14-17(24)13-20(28)22-25-10-11-31-22/h2-11,17,20H,12-14,24H2,1H3,(H2,26,27,30)
InChIKeyADCWWKMAIDBXHO-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.47
Rot. Bonds5

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

1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 141017005) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
PubChem CID141017005
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(N)CC2c2ncco2)cc1
InChIInChI=1S/C23H25N5O3/c1-15-4-2-3-5-19(15)27-23(30)26-18-8-6-16(7-9-18)12-21(29)28-14-17(24)13-20(28)22-25-10-11-31-22/h2-11,17,20H,12-14,24H2,1H3,(H2,26,27,30)
InChIKeyADCWWKMAIDBXHO-UHFFFAOYSA-N
XLogP3.47
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea (CID 141017005) is 1-[4-[2-[4-amino-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-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(N)CC2c2ncco2)cc1.
What is the InChIKey of 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is ADCWWKMAIDBXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-4-2-3-5-19(15)27-23(30)26-18-8-6-16(7-9-18)12-21(29)28-14-17(24)13-20(28)22-25-10-11-31-22/h2-11,17,20H,12-14,24H2,1H3,(H2,26,27,30).
What are the key properties of 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 419.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-amino-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 141017005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).