N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide

C24H28FN3O3 — CID 162657836

IUPACN-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
InChIInChI=1S/C24H28FN3O3/c1-16-14-20(5-7-22(16)26-17(2)29)30-13-3-10-28-11-8-18(9-12-28)24-21-6-4-19(25)15-23(21)31-27-24/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyKXYAKNGCDOJWIC-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.88
Rot. Bonds7

About N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide

N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide (PubChem CID 162657836) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide
PubChem CID162657836
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC NameN-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C
InChIInChI=1S/C24H28FN3O3/c1-16-14-20(5-7-22(16)26-17(2)29)30-13-3-10-28-11-8-18(9-12-28)24-21-6-4-19(25)15-23(21)31-27-24/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,26,29)
InChIKeyKXYAKNGCDOJWIC-UHFFFAOYSA-N
XLogP4.88
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Iloperidone
CID 71360
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
CID 3081915
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339817
2-Ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339856
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
2-(2,4-Difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
CID 134130775
2-(2,6-Difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
CID 134131472
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methylphenyl)benzamide
CID 2598908
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methylamino-phenyl)-ethanone
CID 10025444

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide?
The IUPAC name of N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide (CID 162657836) is N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide is CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C.
What is the InChIKey of N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide?
The InChIKey is KXYAKNGCDOJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16-14-20(5-7-22(16)26-17(2)29)30-13-3-10-28-11-8-18(9-12-28)24-21-6-4-19(25)15-23(21)31-27-24/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide?
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide has a molecular weight of 425.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methylphenyl]acetamide is sourced from PubChem (CID 162657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).