4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one

C22H25FN4O2 — CID 162668909

IUPAC4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncoc23)[C@@H](C)C1
InChIInChI=1S/C22H25FN4O2/c1-15-11-18(23)12-24-22(15)26-9-10-27(16(2)13-26)20(28)8-4-6-17-5-3-7-19-21(17)29-14-25-19/h3,5,7,11-12,14,16H,4,6,8-10,13H2,1-2H3/t16-/m0/s1
InChIKeyVKKMRYJJAVZSDI-INIZCTEOSA-N
MW396.47 g/mol
LogP3.73
Rot. Bonds5

About 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one

4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 162668909) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
PubChem CID162668909
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
SMILESCc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncoc23)[C@@H](C)C1
InChIInChI=1S/C22H25FN4O2/c1-15-11-18(23)12-24-22(15)26-9-10-27(16(2)13-26)20(28)8-4-6-17-5-3-7-19-21(17)29-14-25-19/h3,5,7,11-12,14,16H,4,6,8-10,13H2,1-2H3/t16-/m0/s1
InChIKeyVKKMRYJJAVZSDI-INIZCTEOSA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one (CID 162668909) is 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncoc23)[C@@H](C)C1.
What is the InChIKey of 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is VKKMRYJJAVZSDI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15-11-18(23)12-24-22(15)26-9-10-27(16(2)13-26)20(28)8-4-6-17-5-3-7-19-21(17)29-14-25-19/h3,5,7,11-12,14,16H,4,6,8-10,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one?
4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 396.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 162668909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).