3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide

C22H23Cl2N3O2 — CID 56525206

IUPAC3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1)NCc1ccccc1Cl
InChIInChI=1S/C22H23Cl2N3O2/c23-17-5-6-20-19(13-17)26-22(29-20)15-7-10-27(11-8-15)12-9-21(28)25-14-16-3-1-2-4-18(16)24/h1-6,13,15H,7-12,14H2,(H,25,28)
InChIKeyZJSXSWNRIJLUBR-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.02
Rot. Bonds6

About 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide

3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 56525206) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID56525206
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1)NCc1ccccc1Cl
InChIInChI=1S/C22H23Cl2N3O2/c23-17-5-6-20-19(13-17)26-22(29-20)15-7-10-27(11-8-15)12-9-21(28)25-14-16-3-1-2-4-18(16)24/h1-6,13,15H,7-12,14H2,(H,25,28)
InChIKeyZJSXSWNRIJLUBR-UHFFFAOYSA-N
XLogP5.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 60512038
3-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 122028708
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1,3-benzoxazol-5-amine
CID 43686403
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
CID 82167824
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 55837853
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
5-chloro-2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 75615042
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 78900883

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 56525206) is 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide is O=C(CCN1CCC(c2nc3cc(Cl)ccc3o2)CC1)NCc1ccccc1Cl.
What is the InChIKey of 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is ZJSXSWNRIJLUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c23-17-5-6-20-19(13-17)26-22(29-20)15-7-10-27(11-8-15)12-9-21(28)25-14-16-3-1-2-4-18(16)24/h1-6,13,15H,7-12,14H2,(H,25,28).
What are the key properties of 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide?
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 432.35 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 56525206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).