N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide

C19H16FN5O3S2 — CID 22515344

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C19H16FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyRZYPMVYMDRJPCR-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.63
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (PubChem CID 22515344) has the molecular formula C19H16FN5O3S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
PubChem CID22515344
Molecular FormulaC19H16FN5O3S2
Molecular Weight445.50 g/mol
Exact Mass445.07
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C19H16FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-10,12H,11H2,1H3,(H,22,26)
InChIKeyRZYPMVYMDRJPCR-UHFFFAOYSA-N
XLogP2.63
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
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N-(3-methyl-4-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)phenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (CID 22515344) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)=CC(c2cccs2)=NS1(=O)=O.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is RZYPMVYMDRJPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-10,12H,11H2,1H3,(H,22,26).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 22515344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).