N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide

C27H28FN3O2S — CID 19372914

IUPACN-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1ccc(CCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C27H28FN3O2S/c28-21-6-9-24-25(17-21)33-30-27(24)20-10-13-31(14-11-20)15-12-22-7-8-23(34-22)18-29-26(32)16-19-4-2-1-3-5-19/h1-9,17,20H,10-16,18H2,(H,29,32)
InChIKeyYITLSLPOQQEIEM-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.31
Rot. Bonds8

About N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide

N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide (PubChem CID 19372914) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide
PubChem CID19372914
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC NameN-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1ccc(CCN2CCC(c3noc4cc(F)ccc34)CC2)s1
InChIInChI=1S/C27H28FN3O2S/c28-21-6-9-24-25(17-21)33-30-27(24)20-10-13-31(14-11-20)15-12-22-7-8-23(34-22)18-29-26(32)16-19-4-2-1-3-5-19/h1-9,17,20H,10-16,18H2,(H,29,32)
InChIKeyYITLSLPOQQEIEM-UHFFFAOYSA-N
XLogP5.31
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]acetamide
CID 19372841
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
N-[[5-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butanoyl]-4-methylthiophen-2-yl]methyl]acetamide
CID 19372884
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
N-tert-butyl-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetamide
CID 155980716
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
3-[1-[2-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 67698031
2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 23139614
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-[1-[3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19886385

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide (CID 19372914) is N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCc1ccc(CCN2CCC(c3noc4cc(F)ccc34)CC2)s1.
What is the InChIKey of N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide?
The InChIKey is YITLSLPOQQEIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c28-21-6-9-24-25(17-21)33-30-27(24)20-10-13-31(14-11-20)15-12-22-7-8-23(34-22)18-29-26(32)16-19-4-2-1-3-5-19/h1-9,17,20H,10-16,18H2,(H,29,32).
What are the key properties of N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide?
N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide has a molecular weight of 477.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]thiophen-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 19372914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).