[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

C20H23NO3S — CID 90630802

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
SMILESO=C(C1CC2C=CC1C2)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23NO3S/c22-20(16-10-13-1-2-14(16)9-13)21-6-5-19(25-8-7-21)15-3-4-17-18(11-15)24-12-23-17/h1-4,11,13-14,16,19H,5-10,12H2
InChIKeyQALVCKKXDMKXRS-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.63
Rot. Bonds2

About [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (PubChem CID 90630802) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
PubChem CID90630802
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
SMILESO=C(C1CC2C=CC1C2)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23NO3S/c22-20(16-10-13-1-2-14(16)9-13)21-6-5-19(25-8-7-21)15-3-4-17-18(11-15)24-12-23-17/h1-4,11,13-14,16,19H,5-10,12H2
InChIKeyQALVCKKXDMKXRS-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632868
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
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]-(3,5-dimethoxyphenyl)methanone
CID 90630614
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
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 90630699
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (CID 90630802) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is O=C(C1CC2C=CC1C2)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The InChIKey is QALVCKKXDMKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-20(16-10-13-1-2-14(16)9-13)21-6-5-19(25-8-7-21)15-3-4-17-18(11-15)24-12-23-17/h1-4,11,13-14,16,19H,5-10,12H2.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone has a molecular weight of 357.48 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is sourced from PubChem (CID 90630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).