2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C23H25N3O5S — CID 158638522

IUPAC2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1ccc(C2=NS(=O)(=O)N(CC3CC3)C(C(=O)Nc3cccc(C)c3)=C2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-5-4-6-18(11-15)24-23(27)20-13-19(17-9-10-21(30-2)22(12-17)31-3)25-32(28,29)26(20)14-16-7-8-16/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,24,27)
InChIKeyIABOAXQUYRGPLJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.29
Rot. Bonds7

About 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 158638522) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID158638522
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1ccc(C2=NS(=O)(=O)N(CC3CC3)C(C(=O)Nc3cccc(C)c3)=C2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-5-4-6-18(11-15)24-23(27)20-13-19(17-9-10-21(30-2)22(12-17)31-3)25-32(28,29)26(20)14-16-7-8-16/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,24,27)
InChIKeyIABOAXQUYRGPLJ-UHFFFAOYSA-N
XLogP3.29
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 158638522) is 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is COc1ccc(C2=NS(=O)(=O)N(CC3CC3)C(C(=O)Nc3cccc(C)c3)=C2)cc1OC.
What is the InChIKey of 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is IABOAXQUYRGPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-5-4-6-18(11-15)24-23(27)20-13-19(17-9-10-21(30-2)22(12-17)31-3)25-32(28,29)26(20)14-16-7-8-16/h4-6,9-13,16H,7-8,14H2,1-3H3,(H,24,27).
What are the key properties of 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 158638522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).