2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C24H28N4O5S — CID 41166930

IUPAC2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1
InChIInChI=1S/C24H28N4O5S/c1-17-5-3-6-19(15-17)24-26-25-23(33-24)18(2)27-9-11-28(12-10-27)34(29,30)20-7-8-21-22(16-20)32-14-4-13-31-21/h3,5-8,15-16,18H,4,9-14H2,1-2H3/t18-/m0/s1
InChIKeyFXDFMYGTTFUAPB-SFHVURJKSA-N
MW484.58 g/mol
LogP3.27
Rot. Bonds5

About 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 41166930) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID41166930
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1
InChIInChI=1S/C24H28N4O5S/c1-17-5-3-6-19(15-17)24-26-25-23(33-24)18(2)27-9-11-28(12-10-27)34(29,30)20-7-8-21-22(16-20)32-14-4-13-31-21/h3,5-8,15-16,18H,4,9-14H2,1-2H3/t18-/m0/s1
InChIKeyFXDFMYGTTFUAPB-SFHVURJKSA-N
XLogP3.27
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 41231423
2-(3-methylphenyl)-5-[1-(4-phenylpiperazin-1-yl)ethyl]-1,3,4-oxadiazole
CID 17396975
2-[1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 55387528
[4-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-phenylmethanone
CID 8597061
2-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 31873148
2-[1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 43074720
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
5-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 42938576
N-(4-methylphenyl)-2-[4-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]acetamide
CID 45281562
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 138997237
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 41166930) is 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1.
What is the InChIKey of 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is FXDFMYGTTFUAPB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-17-5-3-6-19(15-17)24-26-25-23(33-24)18(2)27-9-11-28(12-10-27)34(29,30)20-7-8-21-22(16-20)32-14-4-13-31-21/h3,5-8,15-16,18H,4,9-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 484.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 41166930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).