[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C25H33N3O4S — CID 71830069

IUPAC[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cccc(C=Cc2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C25H33N3O4S/c1-18-9-13-27(14-10-18)25(29)22-11-15-28(16-12-22)33(30,31)24-20(3)26-32-23(24)8-7-21-6-4-5-19(2)17-21/h4-8,17-18,22H,9-16H2,1-3H3
InChIKeyGBDBWKHSUKDPNM-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.12
Rot. Bonds5

About [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 71830069) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID71830069
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cccc(C=Cc2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1
InChIInChI=1S/C25H33N3O4S/c1-18-9-13-27(14-10-18)25(29)22-11-15-28(16-12-22)33(30,31)24-20(3)26-32-23(24)8-7-21-6-4-5-19(2)17-21/h4-8,17-18,22H,9-16H2,1-3H3
InChIKeyGBDBWKHSUKDPNM-UHFFFAOYSA-N
XLogP4.12
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351429
[1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 20969722
[1-[[5-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969724
[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20858469
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 46351953
[1-[[5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969723
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351487
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 46351954
N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20969749
1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 22576693
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-methyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46351669

Frequently Asked Questions

What is the IUPAC name of [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 71830069) is [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is Cc1cccc(C=Cc2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1.
What is the InChIKey of [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GBDBWKHSUKDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-9-13-27(14-10-18)25(29)22-11-15-28(16-12-22)33(30,31)24-20(3)26-32-23(24)8-7-21-6-4-5-19(2)17-21/h4-8,17-18,22H,9-16H2,1-3H3.
What are the key properties of [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 471.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 71830069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).