1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one

C15H19NO3S — CID 90630573

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO3S/c1-2-15(17)16-6-5-14(20-8-7-16)11-3-4-12-13(9-11)19-10-18-12/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyINENSXZABQZPEJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.83
Rot. Bonds2

About 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 90630573) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID90630573
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO3S/c1-2-15(17)16-6-5-14(20-8-7-16)11-3-4-12-13(9-11)19-10-18-12/h3-4,9,14H,2,5-8,10H2,1H3
InChIKeyINENSXZABQZPEJ-UHFFFAOYSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
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-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90630538
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-pyridin-3-yloxyethanone
CID 90630535
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
[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)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one (CID 90630573) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one is CCC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is INENSXZABQZPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-15(17)16-6-5-14(20-8-7-16)11-3-4-12-13(9-11)19-10-18-12/h3-4,9,14H,2,5-8,10H2,1H3.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 90630573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).