azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone

C25H28N4O4S — CID 95116351

IUPACazepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C25H28N4O4S/c1-17-11-12-20(23-26-24(33-27-23)25(30)28-13-7-3-4-8-14-28)16-22(17)34(31,32)29-18(2)15-19-9-5-6-10-21(19)29/h5-6,9-12,16,18H,3-4,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyRIBUQWOUFDECFA-SFHVURJKSA-N
MW480.59 g/mol
LogP4.20
Rot. Bonds4

About azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone

azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone (PubChem CID 95116351) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone
PubChem CID95116351
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameazepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C25H28N4O4S/c1-17-11-12-20(23-26-24(33-27-23)25(30)28-13-7-3-4-8-14-28)16-22(17)34(31,32)29-18(2)15-19-9-5-6-10-21(19)29/h5-6,9-12,16,18H,3-4,7-8,13-15H2,1-2H3/t18-/m0/s1
InChIKeyRIBUQWOUFDECFA-SFHVURJKSA-N
XLogP4.20
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049
N-(2,6-dimethylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204995
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 53205144
2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 95116339
ethyl 1-[2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 53204897
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 53205187
N-(2-methoxyphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205053
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
CID 53205151
[3-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-morpholin-4-ylmethanone
CID 50823388
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
CID 53205174
azocan-1-yl-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 55332107

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone (CID 95116351) is azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone is Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone?
The InChIKey is RIBUQWOUFDECFA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-11-12-20(23-26-24(33-27-23)25(30)28-13-7-3-4-8-14-28)16-22(17)34(31,32)29-18(2)15-19-9-5-6-10-21(19)29/h5-6,9-12,16,18H,3-4,7-8,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone?
azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone has a molecular weight of 480.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone is sourced from PubChem (CID 95116351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).