3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea

C20H25ClN4O3 — CID 176708213

IUPAC3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
SMILESCCC(=O)N1CCCC(N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C20H25ClN4O3/c1-2-19(26)24-9-3-4-15(12-24)25(14-6-7-14)20(27)22-11-17-16-10-13(21)5-8-18(16)28-23-17/h5,8,10,14-15H,2-4,6-7,9,11-12H2,1H3,(H,22,27)
InChIKeyREGRIJRQSDHLIB-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.56
Rot. Bonds5

About 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea

3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea (PubChem CID 176708213) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea.

Molecular Properties

Compound Name3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
PubChem CID176708213
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
SMILESCCC(=O)N1CCCC(N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C20H25ClN4O3/c1-2-19(26)24-9-3-4-15(12-24)25(14-6-7-14)20(27)22-11-17-16-10-13(21)5-8-18(16)28-23-17/h5,8,10,14-15H,2-4,6-7,9,11-12H2,1H3,(H,22,27)
InChIKeyREGRIJRQSDHLIB-UHFFFAOYSA-N
XLogP3.56
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea with MolForge

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Related Compounds

1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
methyl (3R)-3-[(5-chloro-1,2-benzoxazol-3-yl)methylcarbamoyl-cyclopropylamino]piperidine-1-carboxylate
CID 176708245
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-[2-[(2R)-1,4-dioxan-2-yl]acetyl]piperidin-3-yl]urea
CID 165119777
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
3-[cyclopropyl(2H-indazol-3-ylmethylcarbamoyl)amino]-N-methylpiperidine-1-carboxamide
CID 176708224
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
3-(1,2-benzoxazol-3-ylmethyl)-1-cyclohexyl-1-methylurea
CID 20901318
1-cyclopropyl-1-[(3R)-1-[(3R)-oxolane-3-carbonyl]piperidin-3-yl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 165119637

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea?
The IUPAC name of 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea (CID 176708213) is 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea.
What is the SMILES notation for 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea?
The canonical SMILES for 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea is CCC(=O)N1CCCC(N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1.
What is the InChIKey of 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea?
The InChIKey is REGRIJRQSDHLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-2-19(26)24-9-3-4-15(12-24)25(14-6-7-14)20(27)22-11-17-16-10-13(21)5-8-18(16)28-23-17/h5,8,10,14-15H,2-4,6-7,9,11-12H2,1H3,(H,22,27).
What are the key properties of 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea?
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea has a molecular weight of 404.90 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea is sourced from PubChem (CID 176708213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).