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

C21H23N5O2 — CID 110318708

IUPAC1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCc2nnc(-c3cccnc3)o2)c1
InChIInChI=1S/C21H23N5O2/c1-14(2)15-7-5-9-17(11-15)21(3,4)24-20(27)23-13-18-25-26-19(28-18)16-8-6-10-22-12-16/h5-12H,1,13H2,2-4H3,(H2,23,24,27)
InChIKeyCOGDBJHGOJJLQA-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.90
Rot. Bonds6

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

1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea (PubChem CID 110318708) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea
PubChem CID110318708
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NCc2nnc(-c3cccnc3)o2)c1
InChIInChI=1S/C21H23N5O2/c1-14(2)15-7-5-9-17(11-15)21(3,4)24-20(27)23-13-18-25-26-19(28-18)16-8-6-10-22-12-16/h5-12H,1,13H2,2-4H3,(H2,23,24,27)
InChIKeyCOGDBJHGOJJLQA-UHFFFAOYSA-N
XLogP3.90
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea (CID 110318708) is 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NCc2nnc(-c3cccnc3)o2)c1.
What is the InChIKey of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea?
The InChIKey is COGDBJHGOJJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14(2)15-7-5-9-17(11-15)21(3,4)24-20(27)23-13-18-25-26-19(28-18)16-8-6-10-22-12-16/h5-12H,1,13H2,2-4H3,(H2,23,24,27).
What are the key properties of 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea?
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]urea is sourced from PubChem (CID 110318708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).