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

C15H16FN3OS2 — CID 142420063

IUPAC(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2cccs2)C[C@@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS2/c1-19-13(9-12(18-22-19)14-3-2-8-21-14)15(20)17-11-6-4-10(16)5-7-11/h2-8,12-13,18H,9H2,1H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyIZZAJOKHAXBRMI-QWHCGFSZSA-N
MW337.45 g/mol
LogP3.42
Rot. Bonds3

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

(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420063) has the molecular formula C15H16FN3OS2 and a molecular weight of 337.45 g/mol. Its IUPAC name is (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420063
Molecular FormulaC15H16FN3OS2
Molecular Weight337.45 g/mol
Exact Mass337.07
IUPAC Name(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SN[C@H](c2cccs2)C[C@@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS2/c1-19-13(9-12(18-22-19)14-3-2-8-21-14)15(20)17-11-6-4-10(16)5-7-11/h2-8,12-13,18H,9H2,1H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyIZZAJOKHAXBRMI-QWHCGFSZSA-N
XLogP3.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
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-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide
CID 156758364
(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,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-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670760
2-methyl-N-(3-methylphenyl)-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570491
(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)-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
N-(4-fluorophenyl)-2-thiophen-2-yl-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744214

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 142420063) is (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CN1SN[C@H](c2cccs2)C[C@@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IZZAJOKHAXBRMI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H16FN3OS2/c1-19-13(9-12(18-22-19)14-3-2-8-21-14)15(20)17-11-6-4-10(16)5-7-11/h2-8,12-13,18H,9H2,1H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).