[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone

C20H19ClN2O2 — CID 50850755

IUPAC[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(-c3nc4cc(Cl)ccc4o3)c2)CC1
InChIInChI=1S/C20H19ClN2O2/c1-13-7-9-23(10-8-13)20(24)15-4-2-3-14(11-15)19-22-17-12-16(21)5-6-18(17)25-19/h2-6,11-13H,7-10H2,1H3
InChIKeyXQVLWEFUFFGPIC-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.02
Rot. Bonds2

About [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone

[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 50850755) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID50850755
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(-c3nc4cc(Cl)ccc4o3)c2)CC1
InChIInChI=1S/C20H19ClN2O2/c1-13-7-9-23(10-8-13)20(24)15-4-2-3-14(11-15)19-22-17-12-16(21)5-6-18(17)25-19/h2-6,11-13H,7-10H2,1H3
InChIKeyXQVLWEFUFFGPIC-UHFFFAOYSA-N
XLogP5.02
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-(4-methyl-3-propan-2-ylpiperazin-1-yl)methanone
CID 162432684
(2R)-N-(3-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083560
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-morpholin-4-ylmethanone
CID 50850765
[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432808
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 94516608
N-[(4-chlorophenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103367
[3-(furan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 168524923
(2R)-N-(2-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083556
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 93061123
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 2976279
2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 53103375

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 50850755) is [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(-c3nc4cc(Cl)ccc4o3)c2)CC1.
What is the InChIKey of [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is XQVLWEFUFFGPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13-7-9-23(10-8-13)20(24)15-4-2-3-14(11-15)19-22-17-12-16(21)5-6-18(17)25-19/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 354.84 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 50850755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).