N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C16H17ClFN3O2S2 — CID 156570252

IUPACN-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccs2)N(C)S1=O
InChIInChI=1S/C16H17ClFN3O2S2/c1-20-13(15-4-3-7-24-15)9-14(21(2)25(20)23)16(22)19-10-5-6-12(18)11(17)8-10/h3-8,13-14H,9H2,1-2H3,(H,19,22)
InChIKeyIXFVZQDUKHAFSO-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.43
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570252) has the molecular formula C16H17ClFN3O2S2 and a molecular weight of 401.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570252
Molecular FormulaC16H17ClFN3O2S2
Molecular Weight401.92 g/mol
Exact Mass401.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccs2)N(C)S1=O
InChIInChI=1S/C16H17ClFN3O2S2/c1-20-13(15-4-3-7-24-15)9-14(21(2)25(20)23)16(22)19-10-5-6-12(18)11(17)8-10/h3-8,13-14H,9H2,1-2H3,(H,19,22)
InChIKeyIXFVZQDUKHAFSO-UHFFFAOYSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570022
(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-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142419962
5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570307
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518
(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
CID 155421677
N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
CID 155421494
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 156570252) is N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccs2)N(C)S1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IXFVZQDUKHAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S2/c1-20-13(15-4-3-7-24-15)9-14(21(2)25(20)23)16(22)19-10-5-6-12(18)11(17)8-10/h3-8,13-14H,9H2,1-2H3,(H,19,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).