N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide

C19H23BrFN3O4S — CID 55898022

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C19H23BrFN3O4S/c1-12-18(13(2)28-23-12)29(26,27)24-9-3-4-15(11-24)19(25)22-8-7-14-5-6-17(21)16(20)10-14/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,22,25)
InChIKeyGVANEASEPGHMCB-UHFFFAOYSA-N
MW488.38 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 55898022) has the molecular formula C19H23BrFN3O4S and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID55898022
Molecular FormulaC19H23BrFN3O4S
Molecular Weight488.38 g/mol
Exact Mass487.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C19H23BrFN3O4S/c1-12-18(13(2)28-23-12)29(26,27)24-9-3-4-15(11-24)19(25)22-8-7-14-5-6-17(21)16(20)10-14/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,22,25)
InChIKeyGVANEASEPGHMCB-UHFFFAOYSA-N
XLogP2.95
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20855589
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(3-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55586189
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 55451540
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 55452204
4-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 25460957
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 40640936
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 55526667
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 24531918
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-hydroxy-2-phenylethyl)piperidine-3-carboxamide
CID 55456972
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperidine-3-carboxamide
CID 55526450
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 N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide (CID 55898022) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCCc2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is GVANEASEPGHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O4S/c1-12-18(13(2)28-23-12)29(26,27)24-9-3-4-15(11-24)19(25)22-8-7-14-5-6-17(21)16(20)10-14/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 55898022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).