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

C20H24N4O3S — CID 53136499

IUPACN-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c(c2=O)N(CC(C)C)C(=O)CS3)cc1C
InChIInChI=1S/C20H24N4O3S/c1-12(2)9-23-18(26)11-28-16-8-21-24(20(27)19(16)23)10-17(25)22-15-6-5-13(3)14(4)7-15/h5-8,12H,9-11H2,1-4H3,(H,22,25)
InChIKeyZKHOVLQFLCVMBH-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.59
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (PubChem CID 53136499) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
PubChem CID53136499
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2ncc3c(c2=O)N(CC(C)C)C(=O)CS3)cc1C
InChIInChI=1S/C20H24N4O3S/c1-12(2)9-23-18(26)11-28-16-8-21-24(20(27)19(16)23)10-17(25)22-15-6-5-13(3)14(4)7-15/h5-8,12H,9-11H2,1-4H3,(H,22,25)
InChIKeyZKHOVLQFLCVMBH-UHFFFAOYSA-N
XLogP2.59
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide (CID 53136499) is N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide is Cc1ccc(NC(=O)Cn2ncc3c(c2=O)N(CC(C)C)C(=O)CS3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
The InChIKey is ZKHOVLQFLCVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12(2)9-23-18(26)11-28-16-8-21-24(20(27)19(16)23)10-17(25)22-15-6-5-13(3)14(4)7-15/h5-8,12H,9-11H2,1-4H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide is sourced from PubChem (CID 53136499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).