3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

C19H22FN7O4S — CID 167380628

IUPAC3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCc1c(CNC(=O)C2CC(C(=O)Nc3ccc(F)c(C#N)c3)N(C)S(=O)(=O)N2)cnn1C
InChIInChI=1S/C19H22FN7O4S/c1-11-13(10-23-26(11)2)9-22-18(28)16-7-17(27(3)32(30,31)25-16)19(29)24-14-4-5-15(20)12(6-14)8-21/h4-6,10,16-17,25H,7,9H2,1-3H3,(H,22,28)(H,24,29)
InChIKeyCCXGTWAIMSOMHK-UHFFFAOYSA-N
MW463.50 g/mol
LogP-0.10
Rot. Bonds5

About 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 167380628) has the molecular formula C19H22FN7O4S and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
PubChem CID167380628
Molecular FormulaC19H22FN7O4S
Molecular Weight463.50 g/mol
Exact Mass463.14
IUPAC Name3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCc1c(CNC(=O)C2CC(C(=O)Nc3ccc(F)c(C#N)c3)N(C)S(=O)(=O)N2)cnn1C
InChIInChI=1S/C19H22FN7O4S/c1-11-13(10-23-26(11)2)9-22-18(28)16-7-17(27(3)32(30,31)25-16)19(29)24-14-4-5-15(20)12(6-14)8-21/h4-6,10,16-17,25H,7,9H2,1-3H3,(H,22,28)(H,24,29)
InChIKeyCCXGTWAIMSOMHK-UHFFFAOYSA-N
XLogP-0.10
TPSA149.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380675
(3R,5S)-N-(3-cyano-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317096
3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380711
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317161
3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 148845743
(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
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 159077158
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 106047444
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797892

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The IUPAC name of 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 167380628) is 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The canonical SMILES for 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is Cc1c(CNC(=O)C2CC(C(=O)Nc3ccc(F)c(C#N)c3)N(C)S(=O)(=O)N2)cnn1C.
What is the InChIKey of 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The InChIKey is CCXGTWAIMSOMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O4S/c1-11-13(10-23-26(11)2)9-22-18(28)16-7-17(27(3)32(30,31)25-16)19(29)24-14-4-5-15(20)12(6-14)8-21/h4-6,10,16-17,25H,7,9H2,1-3H3,(H,22,28)(H,24,29).
What are the key properties of 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 463.50 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 167380628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).