N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C17H22ClN5O3S — CID 110214145

IUPACN-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CC(c2cnn(C)c2C)NS(=O)(=O)N1C
InChIInChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)20-17(24)16-8-15(21-27(25,26)23(16)4)12-9-19-22(3)11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,20,24)
InChIKeyKNSWSZSORNZJJN-UHFFFAOYSA-N
MW411.92 g/mol
LogP1.91
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 110214145) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID110214145
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC NameN-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1CC(c2cnn(C)c2C)NS(=O)(=O)N1C
InChIInChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)20-17(24)16-8-15(21-27(25,26)23(16)4)12-9-19-22(3)11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,20,24)
InChIKeyKNSWSZSORNZJJN-UHFFFAOYSA-N
XLogP1.91
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214170
N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214144
5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 110214157
(3S,5R)-N-(5-chloro-2-hydroxyphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797797
N-(2,4-difluorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214181
(3R,5S)-N-(1-butylpyrazol-4-yl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797735
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(7S)-N-(3-chloro-2-methylphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135849052
2-N-(3-chloro-2-methylphenyl)-1-N-(2,5-dichlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109143029
2-N-(3-chloro-2-methylphenyl)-1-N-(3,5-dichlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109143030
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228
N-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119671777

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 110214145) is N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1c(Cl)cccc1NC(=O)C1CC(c2cnn(C)c2C)NS(=O)(=O)N1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KNSWSZSORNZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)20-17(24)16-8-15(21-27(25,26)23(16)4)12-9-19-22(3)11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,20,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 110214145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).