(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide

C19H19ClFN5O3S2 — CID 135316440

IUPAC(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILES[2H]C1[C@]([2H])(C(=O)Nc2ccc(F)c(Cl)c2)N(C([2H])([2H])[2H])S(=O)(=O)N[C@]1([2H])c1ccc(-c2cnn(C([2H])([2H])[2H])c2)s1
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-10-11(9-22-25)17-5-6-18(30-17)15-8-16(26(2)31(28,29)24-15)19(27)23-12-3-4-14(21)13(20)7-12/h3-7,9-10,15-16,24H,8H2,1-2H3,(H,23,27)/t15-,16+/m0/s1/i1D3,2D3,8D,15D,16D/t8?,15-,16+
InChIKeyQQEOEIOFHJJAQE-NEXFUMEYSA-N
MW493.03 g/mol
LogP3.16
Rot. Bonds6

About (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316440) has the molecular formula C19H19ClFN5O3S2 and a molecular weight of 493.03 g/mol. Its IUPAC name is (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316440
Molecular FormulaC19H19ClFN5O3S2
Molecular Weight493.03 g/mol
Exact Mass492.12
IUPAC Name(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILES[2H]C1[C@]([2H])(C(=O)Nc2ccc(F)c(Cl)c2)N(C([2H])([2H])[2H])S(=O)(=O)N[C@]1([2H])c1ccc(-c2cnn(C([2H])([2H])[2H])c2)s1
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-10-11(9-22-25)17-5-6-18(30-17)15-8-16(26(2)31(28,29)24-15)19(27)23-12-3-4-14(21)13(20)7-12/h3-7,9-10,15-16,24H,8H2,1-2H3,(H,23,27)/t15-,16+/m0/s1/i1D3,2D3,8D,15D,16D/t8?,15-,16+
InChIKeyQQEOEIOFHJJAQE-NEXFUMEYSA-N
XLogP3.16
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide with MolForge

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Related Compounds

(3S,5R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)imidazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 153493162
(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
N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570390
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 153493251
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
(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)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317161
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
N-(3-chloro-4-fluorophenyl)-5-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135318405
(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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 161341708

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 135316440) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is [2H]C1[C@]([2H])(C(=O)Nc2ccc(F)c(Cl)c2)N(C([2H])([2H])[2H])S(=O)(=O)N[C@]1([2H])c1ccc(-c2cnn(C([2H])([2H])[2H])c2)s1.
What is the InChIKey of (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is QQEOEIOFHJJAQE-NEXFUMEYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S2/c1-25-10-11(9-22-25)17-5-6-18(30-17)15-8-16(26(2)31(28,29)24-15)19(27)23-12-3-4-14(21)13(20)7-12/h3-7,9-10,15-16,24H,8H2,1-2H3,(H,23,27)/t15-,16+/m0/s1/i1D3,2D3,8D,15D,16D/t8?,15-,16+.
What are the key properties of (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).