(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C17H21N3O4S2 — CID 16670763

IUPAC(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCC(O)c1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1
InChIInChI=1S/C17H21N3O4S2/c1-11(21)12-5-7-13(8-6-12)18-17(22)15-10-14(16-4-3-9-25-16)19-26(23,24)20(15)2/h3-9,11,14-15,19,21H,10H2,1-2H3,(H,18,22)/t11?,14-,15+/m0/s1
InChIKeyAGEBHEREWVRLJS-YUIIUQSRSA-N
MW395.51 g/mol
LogP2.02
Rot. Bonds4

About (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670763) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670763
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCC(O)c1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1
InChIInChI=1S/C17H21N3O4S2/c1-11(21)12-5-7-13(8-6-12)18-17(22)15-10-14(16-4-3-9-25-16)19-26(23,24)20(15)2/h3-9,11,14-15,19,21H,10H2,1-2H3,(H,18,22)/t11?,14-,15+/m0/s1
InChIKeyAGEBHEREWVRLJS-YUIIUQSRSA-N
XLogP2.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158538913
(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-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
(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
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797892
(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 100576098
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 142420063
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 16670763) is (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CC(O)c1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1.
What is the InChIKey of (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is AGEBHEREWVRLJS-YUIIUQSRSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-11(21)12-5-7-13(8-6-12)18-17(22)15-10-14(16-4-3-9-25-16)19-26(23,24)20(15)2/h3-9,11,14-15,19,21H,10H2,1-2H3,(H,18,22)/t11?,14-,15+/m0/s1.
What are the key properties of (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).