5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C24H28FN3O3 — CID 155528410

IUPAC5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCC(c2cc3oc(=O)n(C(=O)NCCCCc4ccccc4)c3cc2F)CC1
InChIInChI=1S/C24H28FN3O3/c1-27-13-10-18(11-14-27)19-15-22-21(16-20(19)25)28(24(30)31-22)23(29)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3,(H,26,29)
InChIKeyJIHMPHQOIWIVQT-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.12
Rot. Bonds6

About 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155528410) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155528410
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCN1CCC(c2cc3oc(=O)n(C(=O)NCCCCc4ccccc4)c3cc2F)CC1
InChIInChI=1S/C24H28FN3O3/c1-27-13-10-18(11-14-27)19-15-22-21(16-20(19)25)28(24(30)31-22)23(29)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3,(H,26,29)
InChIKeyJIHMPHQOIWIVQT-UHFFFAOYSA-N
XLogP4.12
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155528410) is 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CN1CCC(c2cc3oc(=O)n(C(=O)NCCCCc4ccccc4)c3cc2F)CC1.
What is the InChIKey of 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is JIHMPHQOIWIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-27-13-10-18(11-14-27)19-15-22-21(16-20(19)25)28(24(30)31-22)23(29)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3,(H,26,29).
What are the key properties of 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155528410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).