1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

C22H25FN4O2 — CID 155161505

IUPAC1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3nc4cc(F)cnc4o3)[C@@H](C)C2)cc1
InChIInChI=1S/C22H25FN4O2/c1-14(2)17-6-4-16(5-7-17)10-20(28)26-8-9-27(15(3)13-26)22-25-19-11-18(23)12-24-21(19)29-22/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t15-/m0/s1
InChIKeyDBOLMTKBYYTPRY-HNNXBMFYSA-N
MW396.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 155161505) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID155161505
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3nc4cc(F)cnc4o3)[C@@H](C)C2)cc1
InChIInChI=1S/C22H25FN4O2/c1-14(2)17-6-4-16(5-7-17)10-20(28)26-8-9-27(15(3)13-26)22-25-19-11-18(23)12-24-21(19)29-22/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t15-/m0/s1
InChIKeyDBOLMTKBYYTPRY-HNNXBMFYSA-N
XLogP3.77
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 155161505) is 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(CC(=O)N2CCN(c3nc4cc(F)cnc4o3)[C@@H](C)C2)cc1.
What is the InChIKey of 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is DBOLMTKBYYTPRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-14(2)17-6-4-16(5-7-17)10-20(28)26-8-9-27(15(3)13-26)22-25-19-11-18(23)12-24-21(19)29-22/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 396.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(6-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-3-methylpiperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 155161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).