5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one

C22H24ClN3O3 — CID 46085813

IUPAC5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(C3CCN(C(=O)c4ccnc(Cl)c4)CC3)c2c1
InChIInChI=1S/C22H24ClN3O3/c1-22(2,3)15-4-5-18-17(13-15)26(21(28)29-18)16-7-10-25(11-8-16)20(27)14-6-9-24-19(23)12-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3
InChIKeyPOALIVXLJUGRDB-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.42
Rot. Bonds2

About 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one

5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one (PubChem CID 46085813) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
PubChem CID46085813
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1ccc2oc(=O)n(C3CCN(C(=O)c4ccnc(Cl)c4)CC3)c2c1
InChIInChI=1S/C22H24ClN3O3/c1-22(2,3)15-4-5-18-17(13-15)26(21(28)29-18)16-7-10-25(11-8-16)20(27)14-6-9-24-19(23)12-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3
InChIKeyPOALIVXLJUGRDB-UHFFFAOYSA-N
XLogP4.42
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one
CID 92760991
3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one
CID 46081499
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 46081488
(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
CID 61073425
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
1-(2-chloropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 47124151
(2-chloro-4-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63657797
3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 110102911
methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
CID 71958328
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one (CID 46085813) is 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one is CC(C)(C)c1ccc2oc(=O)n(C3CCN(C(=O)c4ccnc(Cl)c4)CC3)c2c1.
What is the InChIKey of 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one?
The InChIKey is POALIVXLJUGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-22(2,3)15-4-5-18-17(13-15)26(21(28)29-18)16-7-10-25(11-8-16)20(27)14-6-9-24-19(23)12-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one?
5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one has a molecular weight of 413.91 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 46085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).