[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C22H24N4O4S — CID 22515195

IUPAC[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)c1
InChIInChI=1S/C22H24N4O4S/c1-24-21(16-20(23-31(24,28)29)17-7-6-10-19(15-17)30-2)22(27)26-13-11-25(12-14-26)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyYAGQHDDZMXLZKC-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.91
Rot. Bonds4

About [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 22515195) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID22515195
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)c1
InChIInChI=1S/C22H24N4O4S/c1-24-21(16-20(23-31(24,28)29)17-7-6-10-19(15-17)30-2)22(27)26-13-11-25(12-14-26)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyYAGQHDDZMXLZKC-UHFFFAOYSA-N
XLogP1.91
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 22515195) is [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone is COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccccc4)CC3)=C2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is YAGQHDDZMXLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-24-21(16-20(23-31(24,28)29)17-7-6-10-19(15-17)30-2)22(27)26-13-11-25(12-14-26)18-8-4-3-5-9-18/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 440.53 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 22515195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).