methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate

C18H24N4O4S — CID 154759211

IUPACmethyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1CNc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H24N4O4S/c1-13-16(17(18(23)26-3)20-21(13)2)12-19-14-5-4-6-15(11-14)22-7-9-27(24,25)10-8-22/h4-6,11,19H,7-10,12H2,1-3H3
InChIKeyVVFXVVPUCPTDIJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.36
Rot. Bonds5

About methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 154759211) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID154759211
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Namemethyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1CNc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H24N4O4S/c1-13-16(17(18(23)26-3)20-21(13)2)12-19-14-5-4-6-15(11-14)22-7-9-27(24,25)10-8-22/h4-6,11,19H,7-10,12H2,1-3H3
InChIKeyVVFXVVPUCPTDIJ-UHFFFAOYSA-N
XLogP1.36
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86835892
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119863681
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
CID 86795940
(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
CID 119863677
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
CID 119953398
3-(2-methoxyethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 60935772
methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate
CID 166327687
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 38601130
methyl 1-methyl-5-pyrrolidin-1-ylindazole-3-carboxylate
CID 168515151
N-[(2-methylpyrazol-3-yl)methyl]-3-pyrrolidin-1-ylaniline
CID 54864487
methyl 1,4,5-trimethylpyrazole-3-carboxylate
CID 144787574

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate (CID 154759211) is methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1CNc1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is VVFXVVPUCPTDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-13-16(17(18(23)26-3)20-21(13)2)12-19-14-5-4-6-15(11-14)22-7-9-27(24,25)10-8-22/h4-6,11,19H,7-10,12H2,1-3H3.
What are the key properties of methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]methyl]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 154759211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).