2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C22H19FN4OS — CID 42893615

IUPAC2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1nncc2c1[nH]c1ccc(F)cc12)NC1CCCc2ccccc21
InChIInChI=1S/C22H19FN4OS/c23-14-8-9-19-16(10-14)17-11-24-27-22(21(17)26-19)29-12-20(28)25-18-7-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,8-11,18,26H,3,5,7,12H2,(H,25,28)
InChIKeyZIUVRQGQBJVDHT-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.54
Rot. Bonds4

About 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 42893615) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID42893615
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1nncc2c1[nH]c1ccc(F)cc12)NC1CCCc2ccccc21
InChIInChI=1S/C22H19FN4OS/c23-14-8-9-19-16(10-14)17-11-24-27-22(21(17)26-19)29-12-20(28)25-18-7-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,8-11,18,26H,3,5,7,12H2,(H,25,28)
InChIKeyZIUVRQGQBJVDHT-UHFFFAOYSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135551035
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 135560655
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8674554
2-(2-methylquinazolin-4-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7133886
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4058851
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 23828482
2-(2,6-dichlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2543502
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875306
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9355681
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7415664
methyl 6-methyl-2-oxo-4-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 45352645

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 42893615) is 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is O=C(CSc1nncc2c1[nH]c1ccc(F)cc12)NC1CCCc2ccccc21.
What is the InChIKey of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is ZIUVRQGQBJVDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-14-8-9-19-16(10-14)17-11-24-27-22(21(17)26-19)29-12-20(28)25-18-7-3-5-13-4-1-2-6-15(13)18/h1-2,4,6,8-11,18,26H,3,5,7,12H2,(H,25,28).
What are the key properties of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 42893615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).