2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide

C18H18N4O5S2 — CID 53136449

IUPAC2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)cc1
InChIInChI=1S/C18H18N4O5S2/c1-29(26,27)13-6-2-11(3-7-13)20-15(23)9-21-18(25)17-14(8-19-21)28-10-16(24)22(17)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,20,23)
InChIKeyBGWYFGNMFQTNHX-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.89
Rot. Bonds5

About 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide

2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 53136449) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
PubChem CID53136449
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)cc1
InChIInChI=1S/C18H18N4O5S2/c1-29(26,27)13-6-2-11(3-7-13)20-15(23)9-21-18(25)17-14(8-19-21)28-10-16(24)22(17)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,20,23)
InChIKeyBGWYFGNMFQTNHX-UHFFFAOYSA-N
XLogP0.89
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide (CID 53136449) is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(NC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)cc1.
What is the InChIKey of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is BGWYFGNMFQTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-29(26,27)13-6-2-11(3-7-13)20-15(23)9-21-18(25)17-14(8-19-21)28-10-16(24)22(17)12-4-5-12/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,20,23).
What are the key properties of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide?
2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 434.50 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 53136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).