2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

C18H24N2O3S — CID 138808800

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C18H24N2O3S/c21-18(15-3-1-4-16-17(15)23-11-10-22-16)20-7-2-6-19(8-9-20)14-5-12-24-13-14/h1,3-4,14H,2,5-13H2
InChIKeyDECISVMZCPDZRG-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.11
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138808800) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138808800
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1
InChIInChI=1S/C18H24N2O3S/c21-18(15-3-1-4-16-17(15)23-11-10-22-16)20-7-2-6-19(8-9-20)14-5-12-24-13-14/h1,3-4,14H,2,5-13H2
InChIKeyDECISVMZCPDZRG-UHFFFAOYSA-N
XLogP2.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170
(2,5-dimethylfuran-3-yl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138807338
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 91788683
2,3-dihydro-1,4-benzodioxin-5-yl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999606
oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 134160460
6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
CID 173225005
(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138810956
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (CID 138808800) is 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DECISVMZCPDZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-18(15-3-1-4-16-17(15)23-11-10-22-16)20-7-2-6-19(8-9-20)14-5-12-24-13-14/h1,3-4,14H,2,5-13H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 348.47 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138808800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).