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

C20H22N4O2S — CID 2453271

IUPAC3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O2S/c1-2-3-12-24-19(26)14-9-5-4-8-13(14)17(23-24)18(25)22-20-21-15-10-6-7-11-16(15)27-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22,25)
InChIKeyGYVAKRJEWZYIFE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.78
Rot. Bonds5

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

3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2453271) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2453271
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C20H22N4O2S/c1-2-3-12-24-19(26)14-9-5-4-8-13(14)17(23-24)18(25)22-20-21-15-10-6-7-11-16(15)27-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22,25)
InChIKeyGYVAKRJEWZYIFE-UHFFFAOYSA-N
XLogP3.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (CID 2453271) is 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is GYVAKRJEWZYIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-3-12-24-19(26)14-9-5-4-8-13(14)17(23-24)18(25)22-20-21-15-10-6-7-11-16(15)27-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22,25).
What are the key properties of 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).