1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone

C19H20N2O4S — CID 90630535

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N2O4S/c22-19(12-23-15-2-1-6-20-11-15)21-7-5-18(26-9-8-21)14-3-4-16-17(10-14)25-13-24-16/h1-4,6,10-11,18H,5,7-9,12-13H2
InChIKeyBGVRICUIKRZBET-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.90
Rot. Bonds4

About 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone (PubChem CID 90630535) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
PubChem CID90630535
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
SMILESO=C(COc1cccnc1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20N2O4S/c22-19(12-23-15-2-1-6-20-11-15)21-7-5-18(26-9-8-21)14-3-4-16-17(10-14)25-13-24-16/h1-4,6,10-11,18H,5,7-9,12-13H2
InChIKeyBGVRICUIKRZBET-UHFFFAOYSA-N
XLogP2.90
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone with MolForge

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Related Compounds

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90632062
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90630538
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone (CID 90630535) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone is O=C(COc1cccnc1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is BGVRICUIKRZBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-19(12-23-15-2-1-6-20-11-15)21-7-5-18(26-9-8-21)14-3-4-16-17(10-14)25-13-24-16/h1-4,6,10-11,18H,5,7-9,12-13H2.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 372.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 90630535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).