[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C21H26FN3O4S — CID 53168511

IUPAC[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1
InChIInChI=1S/C21H26FN3O4S/c1-14-5-6-17(22)13-18(14)30(27,28)25-11-7-16(8-12-25)20-23-19(15(2)29-20)21(26)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyYDKCIBBEPFGCFL-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.23
Rot. Bonds4

About [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53168511) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID53168511
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1
InChIInChI=1S/C21H26FN3O4S/c1-14-5-6-17(22)13-18(14)30(27,28)25-11-7-16(8-12-25)20-23-19(15(2)29-20)21(26)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyYDKCIBBEPFGCFL-UHFFFAOYSA-N
XLogP3.23
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Fluoro-2-methylphenyl)sulfonyl]-4-[5-methyl-4-(piperidin-1-ylcarbonyl)-1,3-oxazol-2-yl]piperidine
CID 53168519
4-[5-Methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-YL]-1-[4-(trifluoromethyl)benzoyl]piperidine
CID 71837795
2-(3-Fluorophenyl)-1-{4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-YL]piperidin-1-YL}ethan-1-one
CID 53168367
{2-[1-(2-Fluorobenzoyl)-4-piperidyl]-5-methyl-1,3-oxazol-4-yl}(1-pyrrolidinyl)methanone
CID 53168370
1-[(2-Fluorophenyl)acetyl]-4-[5-methyl-4-(pyrrolidin-1-ylcarbonyl)-1,3-oxazol-2-yl]piperidine
CID 53168377
4-[5-Methyl-4-(pyrrolidin-1-ylcarbonyl)-1,3-oxazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
CID 53168384
2-(3-Fluorophenyl)-1-{4-[5-methyl-4-(piperidine-1-carbonyl)-1,3-oxazol-2-YL]piperidin-1-YL}ethan-1-one
CID 53168396
N,N,5-Trimethyl-2-{1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-4-YL}-1,3-oxazole-4-carboxamide
CID 53168502
2-{1-[(3-chloro-4-fluorophenyl)sulfonyl]piperidin-4-yl}-N,N,5-trimethyl-1,3-oxazole-4-carboxamide
CID 53168507
1-(2-Fluorobenzenesulfonyl)-4-[5-methyl-4-(piperidine-1-carbonyl)-1,3-oxazol-2-YL]piperidine
CID 53168518
(2-{1-[(3-Fluorobenzyl)sulfonyl]-4-piperidyl}-5-methyl-1,3-oxazol-4-yl)(piperidino)methanone
CID 53168520
4-{2-[1-(2-Fluorobenzenesulfonyl)piperidin-4-YL]-5-methyl-1,3-oxazole-4-carbonyl}morpholine
CID 71837485

Frequently Asked Questions

What is the IUPAC name of [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 53168511) is [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1.
What is the InChIKey of [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YDKCIBBEPFGCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-14-5-6-17(22)13-18(14)30(27,28)25-11-7-16(8-12-25)20-23-19(15(2)29-20)21(26)24-9-3-4-10-24/h5-6,13,16H,3-4,7-12H2,1-2H3.
What are the key properties of [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 435.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-5-methyl-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).