2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole

C17H22N2O3S — CID 95334974

IUPAC2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc([C@@H](C)Sc2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C17H22N2O3S/c1-11(2)9-16-18-19-17(22-16)12(3)23-13-5-6-14-15(10-13)21-8-4-7-20-14/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m1/s1
InChIKeyAFEDDNFCBDLFIT-GFCCVEGCSA-N
MW334.44 g/mol
LogP4.28
Rot. Bonds5

About 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole

2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole (PubChem CID 95334974) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
PubChem CID95334974
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc([C@@H](C)Sc2ccc3c(c2)OCCCO3)o1
InChIInChI=1S/C17H22N2O3S/c1-11(2)9-16-18-19-17(22-16)12(3)23-13-5-6-14-15(10-13)21-8-4-7-20-14/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m1/s1
InChIKeyAFEDDNFCBDLFIT-GFCCVEGCSA-N
XLogP4.28
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51209500
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
3-cyclopropyl-5-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 60513946
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole (CID 95334974) is 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole is CC(C)Cc1nnc([C@@H](C)Sc2ccc3c(c2)OCCCO3)o1.
What is the InChIKey of 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The InChIKey is AFEDDNFCBDLFIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)9-16-18-19-17(22-16)12(3)23-13-5-6-14-15(10-13)21-8-4-7-20-14/h5-6,10-12H,4,7-9H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole has a molecular weight of 334.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 95334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).