[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone

C17H16N2O6S — CID 90630712

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H16N2O6S/c20-17(13-3-4-16(25-13)19(21)22)18-6-5-15(26-8-7-18)11-1-2-12-14(9-11)24-10-23-12/h1-4,9,15H,5-8,10H2
InChIKeyPJCZYWHCRPCIKO-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.24
Rot. Bonds3

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

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 90630712) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID90630712
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H16N2O6S/c20-17(13-3-4-16(25-13)19(21)22)18-6-5-15(26-8-7-18)11-1-2-12-14(9-11)24-10-23-12/h1-4,9,15H,5-8,10H2
InChIKeyPJCZYWHCRPCIKO-UHFFFAOYSA-N
XLogP3.24
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 90630640
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
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)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
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782
[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-(3-methylphenyl)ethanone
CID 90630676
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
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

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone (CID 90630712) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is PJCZYWHCRPCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-17(13-3-4-16(25-13)19(21)22)18-6-5-15(26-8-7-18)11-1-2-12-14(9-11)24-10-23-12/h1-4,9,15H,5-8,10H2.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 376.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 90630712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).