(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

C19H18FN7O3S2 — CID 135317096

IUPAC(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
SMILESCN1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)C[C@@H](c2ncc(-c3cnn(C)c3)s2)NS1(=O)=O
InChIInChI=1S/C19H18FN7O3S2/c1-26-10-12(8-23-26)17-9-22-19(31-17)15-6-16(27(2)32(29,30)25-15)18(28)24-13-3-4-14(20)11(5-13)7-21/h3-5,8-10,15-16,25H,6H2,1-2H3,(H,24,28)/t15-,16+/m0/s1
InChIKeyXSTATENWCGGASW-JKSUJKDBSA-N
MW475.53 g/mol
LogP1.77
Rot. Bonds4

About (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

(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 (PubChem CID 135317096) has the molecular formula C19H18FN7O3S2 and a molecular weight of 475.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135317096
Molecular FormulaC19H18FN7O3S2
Molecular Weight475.53 g/mol
Exact Mass475.09
IUPAC Name(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
SMILESCN1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)C[C@@H](c2ncc(-c3cnn(C)c3)s2)NS1(=O)=O
InChIInChI=1S/C19H18FN7O3S2/c1-26-10-12(8-23-26)17-9-22-19(31-17)15-6-16(27(2)32(29,30)25-15)18(28)24-13-3-4-14(20)11(5-13)7-21/h3-5,8-10,15-16,25H,6H2,1-2H3,(H,24,28)/t15-,16+/m0/s1
InChIKeyXSTATENWCGGASW-JKSUJKDBSA-N
XLogP1.77
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,5R)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317075
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317914
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;methane
CID 157057245
N-(3-chloro-4-fluorophenyl)-5-[5-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 160825394
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-2-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316475
N-(3-bromo-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 153493220
(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317441
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135317221
(3S,5R)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)imidazol-4-yl]-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 153493143
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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316911
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)C[C@@H](c2ncc(-c3cnn(C)c3)s2)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is XSTATENWCGGASW-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H18FN7O3S2/c1-26-10-12(8-23-26)17-9-22-19(31-17)15-6-16(27(2)32(29,30)25-15)18(28)24-13-3-4-14(20)11(5-13)7-21/h3-5,8-10,15-16,25H,6H2,1-2H3,(H,24,28)/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.53 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135317096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).