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

C19H17F3N4O3S — CID 52906062

IUPAC2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O3S/c20-19(21,22)12-3-1-11(2-4-12)7-23-15(27)9-25-18(29)17-14(8-24-25)30-10-16(28)26(17)13-5-6-13/h1-4,8,13H,5-7,9-10H2,(H,23,27)
InChIKeyUREVKRNQPPRORI-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.18
Rot. Bonds5

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

2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 52906062) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID52906062
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O3S/c20-19(21,22)12-3-1-11(2-4-12)7-23-15(27)9-25-18(29)17-14(8-24-25)30-10-16(28)26(17)13-5-6-13/h1-4,8,13H,5-7,9-10H2,(H,23,27)
InChIKeyUREVKRNQPPRORI-UHFFFAOYSA-N
XLogP2.18
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 52906062) is 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1ncc2c(c1=O)N(C1CC1)C(=O)CS2)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is UREVKRNQPPRORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c20-19(21,22)12-3-1-11(2-4-12)7-23-15(27)9-25-18(29)17-14(8-24-25)30-10-16(28)26(17)13-5-6-13/h1-4,8,13H,5-7,9-10H2,(H,23,27).
What are the key properties of 2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(4-cyclopropyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 438.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 52906062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).