[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H26FN5O2 — CID 123412148

IUPAC[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C26H26FN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31)
InChIKeySVWKECQFVLIUDL-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.09
Rot. Bonds5

About [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123412148) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123412148
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1
InChIInChI=1S/C26H26FN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31)
InChIKeySVWKECQFVLIUDL-UHFFFAOYSA-N
XLogP5.09
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319994
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320191
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194
(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123725276
[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319939
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320123
[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone
CID 123534732
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[4-fluoro-5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123168405
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320221
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone
CID 129025804
[(2S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
CID 129025924

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 123412148) is [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(F)ccc3o2)c1.
What is the InChIKey of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is SVWKECQFVLIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-6-8-19(24-28-10-4-11-29-24)20(13-16)25(33)32-12-3-5-17(2)22(32)15-30-26-31-21-14-18(27)7-9-23(21)34-26/h4,6-11,13-14,17,22H,3,5,12,15H2,1-2H3,(H,30,31).
What are the key properties of [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 459.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123412148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).