3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide

C22H26N4O2S — CID 2452900

IUPAC3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C22H26N4O2S/c1-2-3-4-9-14-26-21(28)16-11-6-5-10-15(16)19(25-26)20(27)24-22-23-17-12-7-8-13-18(17)29-22/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,23,24,27)
InChIKeyLCEUCKBEIDOIFU-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.56
Rot. Bonds7

About 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide

3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2452900) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2452900
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C22H26N4O2S/c1-2-3-4-9-14-26-21(28)16-11-6-5-10-15(16)19(25-26)20(27)24-22-23-17-12-7-8-13-18(17)29-22/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,23,24,27)
InChIKeyLCEUCKBEIDOIFU-UHFFFAOYSA-N
XLogP4.56
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (CID 2452900) is 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is CCCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O.
What is the InChIKey of 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is LCEUCKBEIDOIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-2-3-4-9-14-26-21(28)16-11-6-5-10-15(16)19(25-26)20(27)24-22-23-17-12-7-8-13-18(17)29-22/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,23,24,27).
What are the key properties of 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2452900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).