N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide

C18H17N3OS — CID 6401253

IUPACN-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
SMILESCc1nnc(SCC(=O)NCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H17N3OS/c1-13-15-9-5-6-10-16(15)18(21-20-13)23-12-17(22)19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyXVCCNTBKOKGXDB-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.35
Rot. Bonds5

About N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide

N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide (PubChem CID 6401253) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
PubChem CID6401253
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC NameN-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
SMILESCc1nnc(SCC(=O)NCc2ccccc2)c2ccccc12
InChIInChI=1S/C18H17N3OS/c1-13-15-9-5-6-10-16(15)18(21-20-13)23-12-17(22)19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyXVCCNTBKOKGXDB-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 5291265
N-benzyl-2-phthalazin-1-ylsulfanylacetamide
CID 6415882
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 20920642
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
N-benzyl-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611311
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide (CID 6401253) is N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide is Cc1nnc(SCC(=O)NCc2ccccc2)c2ccccc12.
What is the InChIKey of N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is XVCCNTBKOKGXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-15-9-5-6-10-16(15)18(21-20-13)23-12-17(22)19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,22).
What are the key properties of N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide?
N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 323.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 6401253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).