5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one

C18H18N2O4S — CID 90630525

IUPAC5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N2O4S/c21-17-4-2-13(10-19-17)18(22)20-6-5-16(25-8-7-20)12-1-3-14-15(9-12)24-11-23-14/h1-4,9-10,16H,5-8,11H2,(H,19,21)
InChIKeyKDWMUZSOWGSCAG-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.42
Rot. Bonds2

About 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one

5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (PubChem CID 90630525) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
PubChem CID90630525
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H18N2O4S/c21-17-4-2-13(10-19-17)18(22)20-6-5-16(25-8-7-20)12-1-3-14-15(9-12)24-11-23-14/h1-4,9-10,16H,5-8,11H2,(H,19,21)
InChIKeyKDWMUZSOWGSCAG-UHFFFAOYSA-N
XLogP2.42
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-(3,5-dimethoxyphenyl)methanone
CID 90630614
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]-(5-nitrofuran-2-yl)methanone
CID 90630712
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
[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)-1,4-thiazepane-4-carboxamide
CID 90630892
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-chloro-2-nitrophenyl)methanone
CID 90630640
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 90630733

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (CID 90630525) is 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is KDWMUZSOWGSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17-4-2-13(10-19-17)18(22)20-6-5-16(25-8-7-20)12-1-3-14-15(9-12)24-11-23-14/h1-4,9-10,16H,5-8,11H2,(H,19,21).
What are the key properties of 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 358.42 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 90630525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).