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

C21H24N4O2S — CID 2441366

IUPAC3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCC(C)CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O2S/c1-13(2)11-12-25-20(27)15-8-4-3-7-14(15)18(24-25)19(26)23-21-22-16-9-5-6-10-17(16)28-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,23,26)
InChIKeyBCCWIXSKVZNOPQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.03
Rot. Bonds5

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

3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2441366) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2441366
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide
SMILESCC(C)CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O
InChIInChI=1S/C21H24N4O2S/c1-13(2)11-12-25-20(27)15-8-4-3-7-14(15)18(24-25)19(26)23-21-22-16-9-5-6-10-17(16)28-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,23,26)
InChIKeyBCCWIXSKVZNOPQ-UHFFFAOYSA-N
XLogP4.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide (CID 2441366) is 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is CC(C)CCn1nc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O.
What is the InChIKey of 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is BCCWIXSKVZNOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(2)11-12-25-20(27)15-8-4-3-7-14(15)18(24-25)19(26)23-21-22-16-9-5-6-10-17(16)28-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,22,23,26).
What are the key properties of 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide?
3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2441366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).