2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide

C23H27N3O2S — CID 56998305

IUPAC2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide
SMILESCCCC(Cc1ccc(OCCCn2ncc3ccccc3c2=O)cc1)C(N)=S
InChIInChI=1S/C23H27N3O2S/c1-2-6-18(22(24)29)15-17-9-11-20(12-10-17)28-14-5-13-26-23(27)21-8-4-3-7-19(21)16-25-26/h3-4,7-12,16,18H,2,5-6,13-15H2,1H3,(H2,24,29)
InChIKeyAWDOXGVMXYUZAQ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.11
Rot. Bonds10

About 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide

2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide (PubChem CID 56998305) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide.

Molecular Properties

Compound Name2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide
PubChem CID56998305
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide
SMILESCCCC(Cc1ccc(OCCCn2ncc3ccccc3c2=O)cc1)C(N)=S
InChIInChI=1S/C23H27N3O2S/c1-2-6-18(22(24)29)15-17-9-11-20(12-10-17)28-14-5-13-26-23(27)21-8-4-3-7-19(21)16-25-26/h3-4,7-12,16,18H,2,5-6,13-15H2,1H3,(H2,24,29)
InChIKeyAWDOXGVMXYUZAQ-UHFFFAOYSA-N
XLogP4.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-phenoxyethoxy)ethyl]phthalazin-1-one
CID 2299361
2-(5-chloropentyl)phthalazin-1-one
CID 43348317
2-(1-oxophthalazin-2-yl)ethyl 2-naphthalen-1-ylacetate
CID 159221966
5-(1-oxophthalazin-2-yl)pentanoic acid
CID 28971824
[4-(3-indazol-1-ylpropoxy)phenyl]methanamine
CID 62140171
2-[2-(1-oxophthalazin-2-yl)ethoxy]ethyl acetate
CID 10754920
2-[2-(methylamino)pentyl]phthalazin-1-one
CID 62044061
2-(3-oxobutyl)phthalazin-1-one
CID 60724062
methyl 2-(naphthalen-2-ylmethyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]propanoate
CID 86945925
2-[4-oxo-5-(2-oxobutylsulfanyl)pentyl]phthalazin-1-one
CID 167672026
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
2-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]butanethioamide
CID 57162814

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide?
The IUPAC name of 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide (CID 56998305) is 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide.
What is the SMILES notation for 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide?
The canonical SMILES for 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide is CCCC(Cc1ccc(OCCCn2ncc3ccccc3c2=O)cc1)C(N)=S.
What is the InChIKey of 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide?
The InChIKey is AWDOXGVMXYUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-2-6-18(22(24)29)15-17-9-11-20(12-10-17)28-14-5-13-26-23(27)21-8-4-3-7-19(21)16-25-26/h3-4,7-12,16,18H,2,5-6,13-15H2,1H3,(H2,24,29).
What are the key properties of 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide?
2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide has a molecular weight of 409.56 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(1-oxophthalazin-2-yl)propoxy]phenyl]methyl]pentanethioamide is sourced from PubChem (CID 56998305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).