N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane

C₆₃H₇₅Cl₃F₃N₁₅O₉S₆ — CID 162022195

About N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane

N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane (PubChem CID 162022195) has the molecular formula C₆₃H₇₅Cl₃F₃N₁₅O₉S₆ and a molecular weight of 1542.14 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
• PubChem CID: 162022195
• Molecular Formula: C₆₃H₇₅Cl₃F₃N₁₅O₉S₆
• Molecular Weight: 1542.14 g/mol
• Exact Mass: 1539.32
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
• SMILES: C.C.C.CCn1cc(-c2csc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.CCn1cc(-c2csc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.CCn1cc(-c2csc([C@H]3C[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1
• InChI: InChI=1S/3C20H21ClFN5O3S2.3CH4/c3*1-3-27-10-13(9-23-27)12-6-19(31-11-12)17-8-18(26(2)32(29,30)25-17)20(28)24-14-4-5-16(22)15(21)7-14;;;/h3*4-7,9-11,17-18,25H,3,8H2,1-2H3,(H,24,28);3*1H4/t2*17-,18+;;;;/m10..../s1
• InChIKey: YUWSZBYIASGEBV-GRJPVKDRSA-N
• XLogP: 12.84
• TPSA: 288.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.14
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane (CID 162022195) is N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane is C.C.C.CCn1cc(-c2csc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.CCn1cc(-c2csc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.CCn1cc(-c2csc([C@H]3C[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?

The InChIKey is YUWSZBYIASGEBV-GRJPVKDRSA-N. The full InChI is InChI=1S/3C20H21ClFN5O3S2.3CH4/c3*1-3-27-10-13(9-23-27)12-6-19(31-11-12)17-8-18(26(2)32(29,30)25-17)20(28)24-14-4-5-16(22)15(21)7-14;;;/h3*4-7,9-11,17-18,25H,3,8H2,1-2H3,(H,24,28);3*1H4/t2*17-,18+;;;;/m10..../s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?

N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane has a molecular weight of 1542.14 g/mol, XLogP of 12.84, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane is sourced from PubChem (CID 162022195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162022195 — identifiers, structure, computed properties (public domain)

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