1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea

C19H23ClN4O3 — CID 176708322

IUPAC1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
SMILESCC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C19H23ClN4O3/c1-12(25)23-8-2-3-15(11-23)24(14-5-6-14)19(26)21-10-17-16-9-13(20)4-7-18(16)27-22-17/h4,7,9,14-15H,2-3,5-6,8,10-11H2,1H3,(H,21,26)/t15-/m1/s1
InChIKeyUYWCDGISMABMKI-OAHLLOKOSA-N
MW390.87 g/mol
LogP3.17
Rot. Bonds4

About 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea

1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea (PubChem CID 176708322) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea.

Molecular Properties

Compound Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
PubChem CID176708322
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
SMILESCC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1
InChIInChI=1S/C19H23ClN4O3/c1-12(25)23-8-2-3-15(11-23)24(14-5-6-14)19(26)21-10-17-16-9-13(20)4-7-18(16)27-22-17/h4,7,9,14-15H,2-3,5-6,8,10-11H2,1H3,(H,21,26)/t15-/m1/s1
InChIKeyUYWCDGISMABMKI-OAHLLOKOSA-N
XLogP3.17
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea with MolForge

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Related Compounds

3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213
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)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
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-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
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
[4-[(5-chloro-1,2-benzoxazol-3-yl)methyl-methylamino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 171336353

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea?
The IUPAC name of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea (CID 176708322) is 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea.
What is the SMILES notation for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea?
The canonical SMILES for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea is CC(=O)N1CCC[C@@H](N(C(=O)NCc2noc3ccc(Cl)cc23)C2CC2)C1.
What is the InChIKey of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea?
The InChIKey is UYWCDGISMABMKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-12(25)23-8-2-3-15(11-23)24(14-5-6-14)19(26)21-10-17-16-9-13(20)4-7-18(16)27-22-17/h4,7,9,14-15H,2-3,5-6,8,10-11H2,1H3,(H,21,26)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea?
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea has a molecular weight of 390.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea is sourced from PubChem (CID 176708322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).