N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide

C18H23N3O2S — CID 94799870

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)N[C@H]3CCCC[C@@H]3C)n2)s1
InChIInChI=1S/C18H23N3O2S/c1-12-5-3-4-6-14(12)19-17(22)11-21-18(23)10-8-15(20-21)16-9-7-13(2)24-16/h7-10,12,14H,3-6,11H2,1-2H3,(H,19,22)/t12-,14-/m0/s1
InChIKeyTXTOSBKQCAYQOQ-JSGCOSHPSA-N
MW345.47 g/mol
LogP2.98
Rot. Bonds4

About N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide

N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 94799870) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
PubChem CID94799870
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)N[C@H]3CCCC[C@@H]3C)n2)s1
InChIInChI=1S/C18H23N3O2S/c1-12-5-3-4-6-14(12)19-17(22)11-21-18(23)10-8-15(20-21)16-9-7-13(2)24-16/h7-10,12,14H,3-6,11H2,1-2H3,(H,19,22)/t12-,14-/m0/s1
InChIKeyTXTOSBKQCAYQOQ-JSGCOSHPSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 95286772
2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 95286774
N-(2-methylcyclohexyl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885648
N-(1-cyanocyclopentyl)-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide
CID 51100633
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351
N-[(1S,2S)-2-methylcyclohexyl]-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 95797919
2-[2-(4-ethylphenyl)-7-methyl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 92678847
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
N-[(1R,2R)-2-methylcyclohexyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 92703858
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
N-cyclooctyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053338
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-methylcyclohexyl)acetamide
CID 20884971

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide (CID 94799870) is N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide is Cc1ccc(-c2ccc(=O)n(CC(=O)N[C@H]3CCCC[C@@H]3C)n2)s1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is TXTOSBKQCAYQOQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-5-3-4-6-14(12)19-17(22)11-21-18(23)10-8-15(20-21)16-9-7-13(2)24-16/h7-10,12,14H,3-6,11H2,1-2H3,(H,19,22)/t12-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-[3-(5-methylthiophen-2-yl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 94799870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).