(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C15H15F2N3O3S2 — CID 100576098

IUPAC(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)cc2F)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C15H15F2N3O3S2/c1-20-13(15(21)18-11-5-4-9(16)7-10(11)17)8-12(19-25(20,22)23)14-3-2-6-24-14/h2-7,12-13,19H,8H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyPCZGWKDHHXVRHB-STQMWFEESA-N
MW387.43 g/mol
LogP2.24
Rot. Bonds3

About (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 100576098) has the molecular formula C15H15F2N3O3S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID100576098
Molecular FormulaC15H15F2N3O3S2
Molecular Weight387.43 g/mol
Exact Mass387.05
IUPAC Name(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)cc2F)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C15H15F2N3O3S2/c1-20-13(15(21)18-11-5-4-9(16)7-10(11)17)8-12(19-25(20,22)23)14-3-2-6-24-14/h2-7,12-13,19H,8H2,1H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyPCZGWKDHHXVRHB-STQMWFEESA-N
XLogP2.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670760
N-(2,4-difluorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214181
(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
CID 135316602
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-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670763
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420249
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 142420063
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
1-[(3R,5S)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carbonyl]piperidine-4-carboxamide
CID 6549822
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 100576098) is (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)cc2F)C[C@@H](c2cccs2)NS1(=O)=O.
What is the InChIKey of (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is PCZGWKDHHXVRHB-STQMWFEESA-N. The full InChI is InChI=1S/C15H15F2N3O3S2/c1-20-13(15(21)18-11-5-4-9(16)7-10(11)17)8-12(19-25(20,22)23)14-3-2-6-24-14/h2-7,12-13,19H,8H2,1H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 100576098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).