N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C21H22N4O2S — CID 90490086

IUPACN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2S/c1-28-20-17(11-6-12-22-20)19(26)23-13-18-15-9-4-5-10-16(15)21(27)25(24-18)14-7-2-3-8-14/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,23,26)
InChIKeyPWJJBAPGHUMTLR-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.56
Rot. Bonds5

About N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 90490086) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID90490086
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N4O2S/c1-28-20-17(11-6-12-22-20)19(26)23-13-18-15-9-4-5-10-16(15)21(27)25(24-18)14-7-2-3-8-14/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,23,26)
InChIKeyPWJJBAPGHUMTLR-UHFFFAOYSA-N
XLogP3.56
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90490167
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-fluorobenzamide
CID 90490188
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 71779551
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3,4,5-trimethoxybenzamide
CID 71779529
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 71779519
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
CID 90490351
2-(4-chlorophenyl)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]acetamide
CID 90490236
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90490226
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-fluorophenoxy)acetamide
CID 90490230
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71779547
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-4-(diethylsulfamoyl)benzamide
CID 90490247

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 90490086) is N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is PWJJBAPGHUMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-28-20-17(11-6-12-22-20)19(26)23-13-18-15-9-4-5-10-16(15)21(27)25(24-18)14-7-2-3-8-14/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,23,26).
What are the key properties of N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 90490086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).