(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide

C16H16F3N3O3S2 — CID 135316602

IUPAC(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C16H16F3N3O3S2/c1-22-13(9-12(21-27(22,24)25)14-6-3-7-26-14)15(23)20-11-5-2-4-10(8-11)16(17,18)19/h2-8,12-13,21H,9H2,1H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyBZKCTYRFIWMCJT-OLZOCXBDSA-N
MW419.45 g/mol
LogP2.99
Rot. Bonds3

About (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316602) has the molecular formula C16H16F3N3O3S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316602
Molecular FormulaC16H16F3N3O3S2
Molecular Weight419.45 g/mol
Exact Mass419.06
IUPAC Name(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C16H16F3N3O3S2/c1-22-13(9-12(21-27(22,24)25)14-6-3-7-26-14)15(23)20-11-5-2-4-10(8-11)16(17,18)19/h2-8,12-13,21H,9H2,1H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyBZKCTYRFIWMCJT-OLZOCXBDSA-N
XLogP2.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methane;2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
CID 159461225
(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670760
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 142420063
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
CID 161011771
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide (CID 135316602) is (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C[C@H](c2cccs2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is BZKCTYRFIWMCJT-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16F3N3O3S2/c1-22-13(9-12(21-27(22,24)25)14-6-3-7-26-14)15(23)20-11-5-2-4-10(8-11)16(17,18)19/h2-8,12-13,21H,9H2,1H3,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).