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

C23H26N4O5S — CID 41231423

IUPAC2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H26N4O5S/c1-17(22-24-25-23(32-22)18-6-3-2-4-7-18)26-10-12-27(13-11-26)33(28,29)19-8-9-20-21(16-19)31-15-5-14-30-20/h2-4,6-9,16-17H,5,10-15H2,1H3/t17-/m0/s1
InChIKeyNOYIXOKIQOKWJW-KRWDZBQOSA-N
MW470.55 g/mol
LogP2.97
Rot. Bonds5

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

2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 41231423) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-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-phenyl-1,3,4-oxadiazole
PubChem CID41231423
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H26N4O5S/c1-17(22-24-25-23(32-22)18-6-3-2-4-7-18)26-10-12-27(13-11-26)33(28,29)19-8-9-20-21(16-19)31-15-5-14-30-20/h2-4,6-9,16-17H,5,10-15H2,1H3/t17-/m0/s1
InChIKeyNOYIXOKIQOKWJW-KRWDZBQOSA-N
XLogP2.97
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 55387528
2-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 31873148
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
2,6-dimethyl-4-[4-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]sulfonylmorpholine
CID 55600929
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
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
2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 55988104
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
2-[1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 17408693
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539

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-phenyl-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-phenyl-1,3,4-oxadiazole (CID 41231423) is 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-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-phenyl-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-phenyl-1,3,4-oxadiazole is C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NOYIXOKIQOKWJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-17(22-24-25-23(32-22)18-6-3-2-4-7-18)26-10-12-27(13-11-26)33(28,29)19-8-9-20-21(16-19)31-15-5-14-30-20/h2-4,6-9,16-17H,5,10-15H2,1H3/t17-/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-phenyl-1,3,4-oxadiazole?
2-[(1S)-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 470.55 g/mol, XLogP of 2.97, 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-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 41231423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).