[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone

C18H20ClN3O4S — CID 121193066

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone
SMILESO=C(c1cnn2c1OCCC2)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C18H20ClN3O4S/c19-15-5-2-1-4-13(15)16-6-8-21(9-11-27(16,24)25)17(23)14-12-20-22-7-3-10-26-18(14)22/h1-2,4-5,12,16H,3,6-11H2
InChIKeyVPDUTWATVKMBQP-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.32
Rot. Bonds2

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone (PubChem CID 121193066) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone
PubChem CID121193066
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone
SMILESO=C(c1cnn2c1OCCC2)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C18H20ClN3O4S/c19-15-5-2-1-4-13(15)16-6-8-21(9-11-27(16,24)25)17(23)14-12-20-22-7-3-10-26-18(14)22/h1-2,4-5,12,16H,3,6-11H2
InChIKeyVPDUTWATVKMBQP-UHFFFAOYSA-N
XLogP2.32
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone
CID 71789428
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-(4-hydroxypiperidin-1-yl)methanone
CID 90537022
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 121021611
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(7R)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 129356377
5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192722

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone (CID 121193066) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone is O=C(c1cnn2c1OCCC2)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone?
The InChIKey is VPDUTWATVKMBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c19-15-5-2-1-4-13(15)16-6-8-21(9-11-27(16,24)25)17(23)14-12-20-22-7-3-10-26-18(14)22/h1-2,4-5,12,16H,3,6-11H2.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone has a molecular weight of 409.90 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone is sourced from PubChem (CID 121193066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).