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

C17H14FN5O2S2 — CID 42139096

IUPAC2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1csc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)n1
InChIInChI=1S/C17H14FN5O2S2/c1-10-8-27-17(19-10)21-14(24)9-26-15-7-6-13(22-23-15)20-16(25)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,21,24)(H,20,22,25)
InChIKeyXTCGQSAAFWZAOI-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.36
Rot. Bonds6

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

2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (PubChem CID 42139096) has the molecular formula C17H14FN5O2S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
PubChem CID42139096
Molecular FormulaC17H14FN5O2S2
Molecular Weight403.46 g/mol
Exact Mass403.06
IUPAC Name2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide
SMILESCc1csc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)n1
InChIInChI=1S/C17H14FN5O2S2/c1-10-8-27-17(19-10)21-14(24)9-26-15-7-6-13(22-23-15)20-16(25)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,21,24)(H,20,22,25)
InChIKeyXTCGQSAAFWZAOI-UHFFFAOYSA-N
XLogP3.36
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide (CID 42139096) is 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is Cc1csc(NC(=O)CSc2ccc(NC(=O)c3ccccc3F)nn2)n1.
What is the InChIKey of 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
The InChIKey is XTCGQSAAFWZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S2/c1-10-8-27-17(19-10)21-14(24)9-26-15-7-6-13(22-23-15)20-16(25)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,21,24)(H,20,22,25).
What are the key properties of 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide?
2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridazin-3-yl]benzamide is sourced from PubChem (CID 42139096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).