5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

C20H19ClFN5O4S — CID 167380675

IUPAC5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(C#N)c2)CC(C(=O)NCc2cccc(Cl)c2)NS1(=O)=O
InChIInChI=1S/C20H19ClFN5O4S/c1-27-18(20(29)25-15-5-6-16(22)13(8-15)10-23)9-17(26-32(27,30)31)19(28)24-11-12-3-2-4-14(21)7-12/h2-8,17-18,26H,9,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyJUKYCGJCDCVXBP-UHFFFAOYSA-N
MW479.92 g/mol
LogP1.51
Rot. Bonds5

About 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide

5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (PubChem CID 167380675) has the molecular formula C20H19ClFN5O4S and a molecular weight of 479.92 g/mol. Its IUPAC name is 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
PubChem CID167380675
Molecular FormulaC20H19ClFN5O4S
Molecular Weight479.92 g/mol
Exact Mass479.08
IUPAC Name5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(C#N)c2)CC(C(=O)NCc2cccc(Cl)c2)NS1(=O)=O
InChIInChI=1S/C20H19ClFN5O4S/c1-27-18(20(29)25-15-5-6-16(22)13(8-15)10-23)9-17(26-32(27,30)31)19(28)24-11-12-3-2-4-14(21)7-12/h2-8,17-18,26H,9,11H2,1H3,(H,24,28)(H,25,29)
InChIKeyJUKYCGJCDCVXBP-UHFFFAOYSA-N
XLogP1.51
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The IUPAC name of 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide (CID 167380675) is 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The canonical SMILES for 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is CN1C(C(=O)Nc2ccc(F)c(C#N)c2)CC(C(=O)NCc2cccc(Cl)c2)NS1(=O)=O.
What is the InChIKey of 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
The InChIKey is JUKYCGJCDCVXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O4S/c1-27-18(20(29)25-15-5-6-16(22)13(8-15)10-23)9-17(26-32(27,30)31)19(28)24-11-12-3-2-4-14(21)7-12/h2-8,17-18,26H,9,11H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide?
5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide has a molecular weight of 479.92 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chlorophenyl)methyl]-3-N-(3-cyano-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide is sourced from PubChem (CID 167380675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).