N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide

C19H16F2N4O4S — CID 175773749

IUPACN-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide
SMILESCN1C=NC(C)(c2cc(NC(=O)c3nc4ccc(F)cc4o3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H16F2N4O4S/c1-19(9-30(27,28)25(2)10-22-19)13-8-12(4-5-14(13)21)23-17(26)18-24-15-6-3-11(20)7-16(15)29-18/h3-8,10H,9H2,1-2H3,(H,23,26)
InChIKeyMNIUOXHLAFZAHJ-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.88
Rot. Bonds3

About N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide

N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide (PubChem CID 175773749) has the molecular formula C19H16F2N4O4S and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide
PubChem CID175773749
Molecular FormulaC19H16F2N4O4S
Molecular Weight434.42 g/mol
Exact Mass434.09
IUPAC NameN-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide
SMILESCN1C=NC(C)(c2cc(NC(=O)c3nc4ccc(F)cc4o3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H16F2N4O4S/c1-19(9-30(27,28)25(2)10-22-19)13-8-12(4-5-14(13)21)23-17(26)18-24-15-6-3-11(20)7-16(15)29-18/h3-8,10H,9H2,1-2H3,(H,23,26)
InChIKeyMNIUOXHLAFZAHJ-UHFFFAOYSA-N
XLogP2.88
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide (CID 175773749) is N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide is CN1C=NC(C)(c2cc(NC(=O)c3nc4ccc(F)cc4o3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide?
The InChIKey is MNIUOXHLAFZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4S/c1-19(9-30(27,28)25(2)10-22-19)13-8-12(4-5-14(13)21)23-17(26)18-24-15-6-3-11(20)7-16(15)29-18/h3-8,10H,9H2,1-2H3,(H,23,26).
What are the key properties of N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide?
N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 175773749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).