azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

C27H37N3O4S — CID 92864805

IUPACazepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(C)c1
InChIInChI=1S/C27H37N3O4S/c1-19-16-20(2)24(21(3)17-19)11-12-25-26(22(4)28-34-25)35(32,33)30-15-9-10-23(18-30)27(31)29-13-7-5-6-8-14-29/h11-12,16-17,23H,5-10,13-15,18H2,1-4H3/b12-11+/t23-/m1/s1
InChIKeyTTYYATHORYVRCT-HRBBJJPOSA-N
MW499.68 g/mol
LogP4.88
Rot. Bonds5

About azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 92864805) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
PubChem CID92864805
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nameazepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(C)c1
InChIInChI=1S/C27H37N3O4S/c1-19-16-20(2)24(21(3)17-19)11-12-25-26(22(4)28-34-25)35(32,33)30-15-9-10-23(18-30)27(31)29-13-7-5-6-8-14-29/h11-12,16-17,23H,5-10,13-15,18H2,1-4H3/b12-11+/t23-/m1/s1
InChIKeyTTYYATHORYVRCT-HRBBJJPOSA-N
XLogP4.88
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864807
[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 99733799
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
(3R)-N-benzyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887391
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 50760378
[(3S)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 92887086
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51264936
N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283895
N-(2-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760329
(3S)-N-(3-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887338
[(3R)-3-methylpiperidin-1-yl]-[(3R)-1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92667425
cyclopentyl-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carbonyl]piperazin-1-yl]methanone
CID 55566653

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (CID 92864805) is azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CCCCCC3)C2)c(C)c1.
What is the InChIKey of azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The InChIKey is TTYYATHORYVRCT-HRBBJJPOSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-19-16-20(2)24(21(3)17-19)11-12-25-26(22(4)28-34-25)35(32,33)30-15-9-10-23(18-30)27(31)29-13-7-5-6-8-14-29/h11-12,16-17,23H,5-10,13-15,18H2,1-4H3/b12-11+/t23-/m1/s1.
What are the key properties of azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 499.68 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 92864805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).