1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone

C22H25BrN4O2 — CID 155782056

IUPAC1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cnc4ccc(Br)cc4c3NC(C)C)on2)CC1
InChIInChI=1S/C22H25BrN4O2/c1-13(2)25-22-17-10-16(23)4-5-19(17)24-12-18(22)21-11-20(26-29-21)15-6-8-27(9-7-15)14(3)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,24,25)
InChIKeyKUZLNEVRBIXJAU-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.20
Rot. Bonds4

About 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 155782056) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone
PubChem CID155782056
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3cnc4ccc(Br)cc4c3NC(C)C)on2)CC1
InChIInChI=1S/C22H25BrN4O2/c1-13(2)25-22-17-10-16(23)4-5-19(17)24-12-18(22)21-11-20(26-29-21)15-6-8-27(9-7-15)14(3)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,24,25)
InChIKeyKUZLNEVRBIXJAU-UHFFFAOYSA-N
XLogP5.20
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone (CID 155782056) is 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3cnc4ccc(Br)cc4c3NC(C)C)on2)CC1.
What is the InChIKey of 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is KUZLNEVRBIXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-13(2)25-22-17-10-16(23)4-5-19(17)24-12-18(22)21-11-20(26-29-21)15-6-8-27(9-7-15)14(3)28/h4-5,10-13,15H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 457.37 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155782056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).