2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H28FN3O4S — CID 162808406

IUPAC2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4S/c1-4-17-13-25(30(27,28)21-14(2)24-29-15(21)3)10-9-18(17)11-20(26)23-12-16-5-7-19(22)8-6-16/h5-8,17-18H,4,9-13H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyAVLQWPMIDMFGLX-MSOLQXFVSA-N
MW437.54 g/mol
LogP3.17
Rot. Bonds7

About 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 162808406) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID162808406
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC Name2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4S/c1-4-17-13-25(30(27,28)21-14(2)24-29-15(21)3)10-9-18(17)11-20(26)23-12-16-5-7-19(22)8-6-16/h5-8,17-18H,4,9-13H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
InChIKeyAVLQWPMIDMFGLX-MSOLQXFVSA-N
XLogP3.17
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40780267
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
methyl 2-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]acetate
CID 11941266
2-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-1-morpholin-4-ylethanone
CID 11912473
N-[(3,5-difluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 55596929
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 53118718
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53118704
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-propylacetamide
CID 53118695
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 55898022
(4-fluorophenyl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 18288018
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24533422

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 162808406) is 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC[C@@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AVLQWPMIDMFGLX-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-4-17-13-25(30(27,28)21-14(2)24-29-15(21)3)10-9-18(17)11-20(26)23-12-16-5-7-19(22)8-6-16/h5-8,17-18H,4,9-13H2,1-3H3,(H,23,26)/t17-,18+/m1/s1.
What are the key properties of 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 162808406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).