3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide

C23H24N4O2S — CID 7942747

IUPAC3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)/N=c2\sc3ccccc3n2C)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O2S/c1-3-4-5-10-15-27-22(29)17-12-7-6-11-16(17)20(25-27)21(28)24-23-26(2)18-13-8-9-14-19(18)30-23/h6-9,11-14H,3-5,10,15H2,1-2H3/b24-23-
InChIKeyCJSDSWOTMHKBLT-VHXPQNKSSA-N
MW420.54 g/mol
LogP4.27
Rot. Bonds6

About 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide

3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide (PubChem CID 7942747) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide
PubChem CID7942747
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)/N=c2\sc3ccccc3n2C)c2ccccc2c1=O
InChIInChI=1S/C23H24N4O2S/c1-3-4-5-10-15-27-22(29)17-12-7-6-11-16(17)20(25-27)21(28)24-23-26(2)18-13-8-9-14-19(18)30-23/h6-9,11-14H,3-5,10,15H2,1-2H3/b24-23-
InChIKeyCJSDSWOTMHKBLT-VHXPQNKSSA-N
XLogP4.27
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78796231
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55689000
N-(1-aminopropan-2-yl)-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119581362
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide (CID 7942747) is 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide is CCCCCCn1nc(C(=O)/N=c2\sc3ccccc3n2C)c2ccccc2c1=O.
What is the InChIKey of 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide?
The InChIKey is CJSDSWOTMHKBLT-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-4-5-10-15-27-22(29)17-12-7-6-11-16(17)20(25-27)21(28)24-23-26(2)18-13-8-9-14-19(18)30-23/h6-9,11-14H,3-5,10,15H2,1-2H3/b24-23-.
What are the key properties of 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide?
3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 7942747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).