1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea

C25H24N4O2 — CID 90063327

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1
InChIInChI=1S/C25H24N4O2/c1-16(2)18-6-5-7-19(14-18)25(3,4)29-24(30)27-20-8-9-22-21(15-20)28-23(31-22)17-10-12-26-13-11-17/h5-15H,1H2,2-4H3,(H2,27,29,30)
InChIKeyAXGZEGJRYPVYSS-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.98
Rot. Bonds5

About 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea (PubChem CID 90063327) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea
PubChem CID90063327
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1
InChIInChI=1S/C25H24N4O2/c1-16(2)18-6-5-7-19(14-18)25(3,4)29-24(30)27-20-8-9-22-21(15-20)28-23(31-22)17-10-12-26-13-11-17/h5-15H,1H2,2-4H3,(H2,27,29,30)
InChIKeyAXGZEGJRYPVYSS-UHFFFAOYSA-N
XLogP5.98
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
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1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
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CID 4246352
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2308142
2-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 699256
1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 130386733
(2S)-2-phenyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea (CID 90063327) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea?
The InChIKey is AXGZEGJRYPVYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-16(2)18-6-5-7-19(14-18)25(3,4)29-24(30)27-20-8-9-22-21(15-20)28-23(31-22)17-10-12-26-13-11-17/h5-15H,1H2,2-4H3,(H2,27,29,30).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea has a molecular weight of 412.49 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 90063327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).