N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C20H17N5O3S — CID 24627882

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C20H17N5O3S/c1-11(26)21-12-7-8-15-17(9-12)29-20(22-15)23-18(27)10-16-13-5-3-4-6-14(13)19(28)25(2)24-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyBYYWVYHJSSJGMW-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.68
Rot. Bonds4

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 24627882) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID24627882
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2c1
InChIInChI=1S/C20H17N5O3S/c1-11(26)21-12-7-8-15-17(9-12)29-20(22-15)23-18(27)10-16-13-5-3-4-6-14(13)19(28)25(2)24-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyBYYWVYHJSSJGMW-UHFFFAOYSA-N
XLogP2.68
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 71894065
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 30515096
N-[3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]benzamide
CID 55796721
N-(3-benzoylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17122264
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615
N-(1H-indol-6-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 56761805
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 57257022
N-dibenzofuran-2-yl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71552342
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
N-(1,3-benzoxazol-5-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71552259

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 24627882) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is CC(=O)Nc1ccc2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is BYYWVYHJSSJGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-11(26)21-12-7-8-15-17(9-12)29-20(22-15)23-18(27)10-16-13-5-3-4-6-14(13)19(28)25(2)24-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,23,27).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 407.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 24627882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).