(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone

C18H22N4O4S — CID 110220087

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C18H22N4O4S/c1-11-16(12(2)26-20-11)18(23)22-9-7-13(8-10-22)17-19-14-5-3-4-6-15(14)27(24,25)21-17/h3-6,13,17,19,21H,7-10H2,1-2H3
InChIKeyCQCOVWXMBNOIQE-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.87
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone (PubChem CID 110220087) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
PubChem CID110220087
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C18H22N4O4S/c1-11-16(12(2)26-20-11)18(23)22-9-7-13(8-10-22)17-19-14-5-3-4-6-15(14)27(24,25)21-17/h3-6,13,17,19,21H,7-10H2,1-2H3
InChIKeyCQCOVWXMBNOIQE-UHFFFAOYSA-N
XLogP1.87
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone (CID 110220087) is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone is Cc1noc(C)c1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is CQCOVWXMBNOIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11-16(12(2)26-20-11)18(23)22-9-7-13(8-10-22)17-19-14-5-3-4-6-15(14)27(24,25)21-17/h3-6,13,17,19,21H,7-10H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 390.47 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110220087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).