3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

C21H24N4O2S — CID 9152725

IUPAC3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12)c1ccc(C)s1
InChIInChI=1S/C21H24N4O2S/c1-13(2)11-12-25-21(27)17-8-6-5-7-16(17)19(24-25)20(26)23-22-15(4)18-10-9-14(3)28-18/h5-10,13H,11-12H2,1-4H3,(H,23,26)/b22-15-
InChIKeyKYVLAGWTXGVHQX-JCMHNJIXSA-N
MW396.52 g/mol
LogP3.97
Rot. Bonds6

About 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide

3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 9152725) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID9152725
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12)c1ccc(C)s1
InChIInChI=1S/C21H24N4O2S/c1-13(2)11-12-25-21(27)17-8-6-5-7-16(17)19(24-25)20(26)23-22-15(4)18-10-9-14(3)28-18/h5-10,13H,11-12H2,1-4H3,(H,23,26)/b22-15-
InChIKeyKYVLAGWTXGVHQX-JCMHNJIXSA-N
XLogP3.97
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9151712
3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9150107
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
3-methyl-N-[(Z)-5-methylhexan-2-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9463295
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 4790762
N-[(Z)-1-(2-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465179
3-butyl-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9466306
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide (CID 9152725) is 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is C/C(=N/NC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12)c1ccc(C)s1.
What is the InChIKey of 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is KYVLAGWTXGVHQX-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(2)11-12-25-21(27)17-8-6-5-7-16(17)19(24-25)20(26)23-22-15(4)18-10-9-14(3)28-18/h5-10,13H,11-12H2,1-4H3,(H,23,26)/b22-15-.
What are the key properties of 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide?
3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9152725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).