5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C17H16FN5OS2 — CID 144610299

IUPAC5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1=O
InChIInChI=1S/C17H16FN5OS2/c1-23-17(19)21-14(9-26(23)24)16-12(18)8-15(25-16)11-4-2-3-10(7-11)13-5-6-20-22-13/h2-8,14H,9H2,1H3,(H2,19,21)(H,20,22)
InChIKeyOWXRBHHOFDSTMQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.91
Rot. Bonds3

About 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 144610299) has the molecular formula C17H16FN5OS2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID144610299
Molecular FormulaC17H16FN5OS2
Molecular Weight389.48 g/mol
Exact Mass389.08
IUPAC Name5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1=O
InChIInChI=1S/C17H16FN5OS2/c1-23-17(19)21-14(9-26(23)24)16-12(18)8-15(25-16)11-4-2-3-10(7-11)13-5-6-20-22-13/h2-8,14H,9H2,1H3,(H2,19,21)(H,20,22)
InChIKeyOWXRBHHOFDSTMQ-UHFFFAOYSA-N
XLogP2.91
TPSA87.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 144610299) is 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is CN1C(N)=NC(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1=O.
What is the InChIKey of 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is OWXRBHHOFDSTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS2/c1-23-17(19)21-14(9-26(23)24)16-12(18)8-15(25-16)11-4-2-3-10(7-11)13-5-6-20-22-13/h2-8,14H,9H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 389.48 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 144610299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).