1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea

C25H24N4O4 — CID 130472655

IUPAC1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea
SMILESCC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
InChIKeyLFGMRAFNOXGCKM-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.20
Rot. Bonds8

About 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea

1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea (PubChem CID 130472655) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea.

Molecular Properties

Compound Name1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea
PubChem CID130472655
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea
SMILESCC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1
InChIInChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30)
InChIKeyLFGMRAFNOXGCKM-UHFFFAOYSA-N
XLogP5.20
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea?
The IUPAC name of 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea (CID 130472655) is 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea.
What is the SMILES notation for 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea?
The canonical SMILES for 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea is CC(NC(N)=O)c1ccc2nc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)oc2c1.
What is the InChIKey of 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea?
The InChIKey is LFGMRAFNOXGCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15(28-25(26)30)17-7-9-21-22(11-17)33-24(29-21)18-8-10-23(27-13-18)32-20-4-2-3-19(12-20)31-14-16-5-6-16/h2-4,7-13,15-16H,5-6,14H2,1H3,(H3,26,28,30).
What are the key properties of 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea?
1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea has a molecular weight of 444.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[3-(cyclopropylmethoxy)phenoxy]-3-pyridinyl]-1,3-benzoxazol-6-yl]ethylurea is sourced from PubChem (CID 130472655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).