N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

C21H22FN3O2S — CID 46524166

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCSCc2ccccc2F)c2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-2-12-25-21(27)17-9-5-4-8-16(17)19(24-25)20(26)23-11-13-28-14-15-7-3-6-10-18(15)22/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyIIUNXGOSOFYBCR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.61
Rot. Bonds8

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 46524166) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID46524166
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCSCc2ccccc2F)c2ccccc2c1=O
InChIInChI=1S/C21H22FN3O2S/c1-2-12-25-21(27)17-9-5-4-8-16(17)19(24-25)20(26)23-11-13-28-14-15-7-3-6-10-18(15)22/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyIIUNXGOSOFYBCR-UHFFFAOYSA-N
XLogP3.61
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-[2-(4-nitroanilino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 71901750
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
N'-(2,6-difluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 29425395
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 24560148
N-(2-ethyl-6-methylphenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 5036813
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 27551825
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 27843459

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 46524166) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NCCSCc2ccccc2F)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is IIUNXGOSOFYBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-12-25-21(27)17-9-5-4-8-16(17)19(24-25)20(26)23-11-13-28-14-15-7-3-6-10-18(15)22/h3-10H,2,11-14H2,1H3,(H,23,26).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 46524166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).