2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C22H26N6O5S — CID 70871546

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCS(=O)(=O)CC4)c3)n2)cn1
InChIInChI=1S/C22H26N6O5S/c1-26-16-19(15-23-26)28-6-5-21(29)20(25-28)14-17-3-2-4-18(13-17)24-22(30)33-10-7-27-8-11-34(31,32)12-9-27/h2-6,13,15-16H,7-12,14H2,1H3,(H,24,30)
InChIKeyKVCFROXSNGCTOP-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.84
Rot. Bonds7

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871546) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871546
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCS(=O)(=O)CC4)c3)n2)cn1
InChIInChI=1S/C22H26N6O5S/c1-26-16-19(15-23-26)28-6-5-21(29)20(25-28)14-17-3-2-4-18(13-17)24-22(30)33-10-7-27-8-11-34(31,32)12-9-27/h2-6,13,15-16H,7-12,14H2,1H3,(H,24,30)
InChIKeyKVCFROXSNGCTOP-UHFFFAOYSA-N
XLogP0.84
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612
tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
CID 149433946
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
2-morpholin-4-ylethyl N-[3-[[1-(3-cyanophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871446
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetamide
CID 53307260
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 162142791
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl N-[3-[[1-(3,5-difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70912240

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871546) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCS(=O)(=O)CC4)c3)n2)cn1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is KVCFROXSNGCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-26-16-19(15-23-26)28-6-5-21(29)20(25-28)14-17-3-2-4-18(13-17)24-22(30)33-10-7-27-8-11-34(31,32)12-9-27/h2-6,13,15-16H,7-12,14H2,1H3,(H,24,30).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 486.55 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).