3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one

C19H23N3O3S — CID 47018283

IUPAC3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCNC1=O
InChIInChI=1S/C19H23N3O3S/c1-2-22-14(13-6-7-15-16(11-13)25-10-9-24-15)12-21-19(22)26-17-5-3-4-8-20-18(17)23/h6-7,11-12,17H,2-5,8-10H2,1H3,(H,20,23)
InChIKeyVTVDOORGVNFQCG-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.10
Rot. Bonds4

About 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one

3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one (PubChem CID 47018283) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one.

Molecular Properties

Compound Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
PubChem CID47018283
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCNC1=O
InChIInChI=1S/C19H23N3O3S/c1-2-22-14(13-6-7-15-16(11-13)25-10-9-24-15)12-21-19(22)26-17-5-3-4-8-20-18(17)23/h6-7,11-12,17H,2-5,8-10H2,1H3,(H,20,23)
InChIKeyVTVDOORGVNFQCG-UHFFFAOYSA-N
XLogP3.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The IUPAC name of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one (CID 47018283) is 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one.
What is the SMILES notation for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The canonical SMILES for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC1CCCCNC1=O.
What is the InChIKey of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
The InChIKey is VTVDOORGVNFQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-22-14(13-6-7-15-16(11-13)25-10-9-24-15)12-21-19(22)26-17-5-3-4-8-20-18(17)23/h6-7,11-12,17H,2-5,8-10H2,1H3,(H,20,23).
What are the key properties of 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one?
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one has a molecular weight of 373.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one is sourced from PubChem (CID 47018283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).