N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C21H24ClFN4O4S — CID 172779627

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccc(N3CCOCC3)c2)NS1(=O)=O
InChIInChI=1S/C21H24ClFN4O4S/c1-26-20(21(28)24-15-5-6-18(23)17(22)12-15)13-19(25-32(26,29)30)14-3-2-4-16(11-14)27-7-9-31-10-8-27/h2-6,11-12,19-20,25H,7-10,13H2,1H3,(H,24,28)
InChIKeyOBRDZLAJSROSTN-UHFFFAOYSA-N
MW482.97 g/mol
LogP2.53
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 172779627) has the molecular formula C21H24ClFN4O4S and a molecular weight of 482.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID172779627
Molecular FormulaC21H24ClFN4O4S
Molecular Weight482.97 g/mol
Exact Mass482.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccc(N3CCOCC3)c2)NS1(=O)=O
InChIInChI=1S/C21H24ClFN4O4S/c1-26-20(21(28)24-15-5-6-18(23)17(22)12-15)13-19(25-32(26,29)30)14-3-2-4-16(11-14)27-7-9-31-10-8-27/h2-6,11-12,19-20,25H,7-10,13H2,1H3,(H,24,28)
InChIKeyOBRDZLAJSROSTN-UHFFFAOYSA-N
XLogP2.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316849
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)-5-[3-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316899
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316810
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 159077158
(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619481
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
(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 N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 172779627) is N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cccc(N3CCOCC3)c2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is OBRDZLAJSROSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S/c1-26-20(21(28)24-15-5-6-18(23)17(22)12-15)13-19(25-32(26,29)30)14-3-2-4-16(11-14)27-7-9-31-10-8-27/h2-6,11-12,19-20,25H,7-10,13H2,1H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-5-(3-morpholin-4-ylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 172779627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).