1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone

C21H23NO3S — CID 90630676

IUPAC1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H23NO3S/c1-15-3-2-4-16(11-15)12-21(23)22-8-7-20(26-10-9-22)17-5-6-18-19(13-17)25-14-24-18/h2-6,11,13,20H,7-10,12,14H2,1H3
InChIKeyQHUICGQCPNPJQF-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.97
Rot. Bonds3

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

1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone (PubChem CID 90630676) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
PubChem CID90630676
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H23NO3S/c1-15-3-2-4-16(11-15)12-21(23)22-8-7-20(26-10-9-22)17-5-6-18-19(13-17)25-14-24-18/h2-6,11,13,20H,7-10,12,14H2,1H3
InChIKeyQHUICGQCPNPJQF-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.97
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]propan-1-one
CID 90630573
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 90630778
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
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]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 90630538
4-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 90630699
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
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone (CID 90630676) is 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is QHUICGQCPNPJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15-3-2-4-16(11-15)12-21(23)22-8-7-20(26-10-9-22)17-5-6-18-19(13-17)25-14-24-18/h2-6,11,13,20H,7-10,12,14H2,1H3.
What are the key properties of 1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 369.49 g/mol, XLogP of 3.97, 3 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]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 90630676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).