3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide

C21H19ClFN5O4S — CID 148845743

IUPAC3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(C(=O)Nc2ccc3cccnc3c2)NS1(=O)=O
InChIInChI=1S/C21H19ClFN5O4S/c1-28-19(21(30)26-13-6-7-16(23)15(22)9-13)11-18(27-33(28,31)32)20(29)25-14-5-4-12-3-2-8-24-17(12)10-14/h2-10,18-19,27H,11H2,1H3,(H,25,29)(H,26,30)
InChIKeyOWKSUGDNRUCKKN-UHFFFAOYSA-N
MW491.93 g/mol
LogP2.51
Rot. Bonds4

About 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide

3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 148845743) has the molecular formula C21H19ClFN5O4S and a molecular weight of 491.93 g/mol. Its IUPAC name is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide
PubChem CID148845743
Molecular FormulaC21H19ClFN5O4S
Molecular Weight491.93 g/mol
Exact Mass491.08
IUPAC Name3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(C(=O)Nc2ccc3cccnc3c2)NS1(=O)=O
InChIInChI=1S/C21H19ClFN5O4S/c1-28-19(21(30)26-13-6-7-16(23)15(22)9-13)11-18(27-33(28,31)32)20(29)25-14-5-4-12-3-2-8-24-17(12)10-14/h2-10,18-19,27H,11H2,1H3,(H,25,29)(H,26,30)
InChIKeyOWKSUGDNRUCKKN-UHFFFAOYSA-N
XLogP2.51
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(1,3-benzothiazol-2-ylmethyl)-3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 147379346
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
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
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(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
3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-1-phenylpyrazol-5-yl)methyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380711
3-N-(3-chloro-4-fluorophenyl)-2-methyl-5-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)-phenylmethyl]-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380634
(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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316849
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317914
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-2-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316475
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide?
The IUPAC name of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 148845743) is 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide?
The canonical SMILES for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(C(=O)Nc2ccc3cccnc3c2)NS1(=O)=O.
What is the InChIKey of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide?
The InChIKey is OWKSUGDNRUCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O4S/c1-28-19(21(30)26-13-6-7-16(23)15(22)9-13)11-18(27-33(28,31)32)20(29)25-14-5-4-12-3-2-8-24-17(12)10-14/h2-10,18-19,27H,11H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide?
3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 491.93 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 148845743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).