N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C24H26FN3O3 — CID 31187589

IUPACN-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H26FN3O3/c1-15(2)21(27-22(29)16-7-9-18(25)10-8-16)24(30)28-13-11-17(12-14-28)23-26-19-5-3-4-6-20(19)31-23/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyJMTNFGCCZSPTPA-NRFANRHFSA-N
MW423.49 g/mol
LogP4.13
Rot. Bonds5

About N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 31187589) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID31187589
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC NameN-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C24H26FN3O3/c1-15(2)21(27-22(29)16-7-9-18(25)10-8-16)24(30)28-13-11-17(12-14-28)23-26-19-5-3-4-6-20(19)31-23/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m0/s1
InChIKeyJMTNFGCCZSPTPA-NRFANRHFSA-N
XLogP4.13
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502915
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 99795481
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808213
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethoxybenzamide
CID 31187832
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
4-[1-amino-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-pyridin-4-ylbenzamide
CID 15982247

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 31187589) is N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is JMTNFGCCZSPTPA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-15(2)21(27-22(29)16-7-9-18(25)10-8-16)24(30)28-13-11-17(12-14-28)23-26-19-5-3-4-6-20(19)31-23/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 423.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 31187589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).