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

C23H20N4O2S — CID 2467168

IUPAC3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20N4O2S/c28-21(25-23-24-18-12-6-7-13-19(18)30-23)20-16-10-4-5-11-17(16)22(29)27(26-20)14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,24,25,28)
InChIKeyQLEUWYXHUNIASY-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.03
Rot. Bonds4

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

3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2467168) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2467168
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H20N4O2S/c28-21(25-23-24-18-12-6-7-13-19(18)30-23)20-16-10-4-5-11-17(16)22(29)27(26-20)14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,24,25,28)
InChIKeyQLEUWYXHUNIASY-UHFFFAOYSA-N
XLogP4.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1074692
4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2080084
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(5-methyl-4-phenyl-2-thiazolyl)acetamide
CID 2087168
3-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxophthalazine-1-carboxamide
CID 2089681
N-(4,5-dihydronaphtho[1,2-d]thiazol-2-yl)-4-(N,N-dipropylsulfamoyl)benzamide
CID 2343158
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 2413193
3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
CID 2441366
3-hexyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
CID 2452900
3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
CID 2453271
3-ethyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
CID 2576553
3-methyl-4-oxo-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]-3,4-dihydrophthalazine-1-carboxamide
CID 2660542
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2666714

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (CID 2467168) is 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is QLEUWYXHUNIASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c28-21(25-23-24-18-12-6-7-13-19(18)30-23)20-16-10-4-5-11-17(16)22(29)27(26-20)14-15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2,(H,24,25,28).
What are the key properties of 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2467168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).