3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

C16H13FN6O2S2 — CID 42138426

IUPAC3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1nnc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)s1
InChIInChI=1S/C16H13FN6O2S2/c1-9-20-23-16(27-9)19-13(24)8-26-14-6-5-12(21-22-14)18-15(25)10-3-2-4-11(17)7-10/h2-7H,8H2,1H3,(H,18,21,25)(H,19,23,24)
InChIKeyRXNVVBVXDAEXHV-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.76
Rot. Bonds6

About 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide

3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42138426) has the molecular formula C16H13FN6O2S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42138426
Molecular FormulaC16H13FN6O2S2
Molecular Weight404.45 g/mol
Exact Mass404.05
IUPAC Name3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1nnc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)s1
InChIInChI=1S/C16H13FN6O2S2/c1-9-20-23-16(27-9)19-13(24)8-26-14-6-5-12(21-22-14)18-15(25)10-3-2-4-11(17)7-10/h2-7H,8H2,1H3,(H,18,21,25)(H,19,23,24)
InChIKeyRXNVVBVXDAEXHV-UHFFFAOYSA-N
XLogP2.76
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 42138426) is 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is Cc1nnc(NC(=O)CSc2ccc(NC(=O)c3cccc(F)c3)nn2)s1.
What is the InChIKey of 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is RXNVVBVXDAEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O2S2/c1-9-20-23-16(27-9)19-13(24)8-26-14-6-5-12(21-22-14)18-15(25)10-3-2-4-11(17)7-10/h2-7H,8H2,1H3,(H,18,21,25)(H,19,23,24).
What are the key properties of 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 404.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42138426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).