(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide

C17H16BrF2N3OS — CID 156758364

IUPAC(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2ccc(F)cc2)C[C@@H]1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C17H16BrF2N3OS/c1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-25-23)10-2-4-11(19)5-3-10/h2-8,15-16,22H,9H2,1H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyLUHYXCLBRBJIPK-JKSUJKDBSA-N
MW428.30 g/mol
LogP4.26
Rot. Bonds3

About (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156758364) has the molecular formula C17H16BrF2N3OS and a molecular weight of 428.30 g/mol. Its IUPAC name is (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156758364
Molecular FormulaC17H16BrF2N3OS
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2ccc(F)cc2)C[C@@H]1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C17H16BrF2N3OS/c1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-25-23)10-2-4-11(19)5-3-10/h2-8,15-16,22H,9H2,1H3,(H,21,24)/t15-,16+/m0/s1
InChIKeyLUHYXCLBRBJIPK-JKSUJKDBSA-N
XLogP4.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 142420063
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 156758365
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126622890
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
N-(3-bromo-4-fluorophenyl)-3-methylpiperidine-2-carboxamide
CID 107068566
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
1-N-(3,4-difluorophenyl)-2-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142798
(2R,3S)-N-(3-bromo-4-fluorophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120922063
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide (CID 156758364) is (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide is CN1SN[C@H](c2ccc(F)cc2)C[C@@H]1C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is LUHYXCLBRBJIPK-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16BrF2N3OS/c1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-25-23)10-2-4-11(19)5-3-10/h2-8,15-16,22H,9H2,1H3,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 428.30 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156758364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).