2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H22N6O3S — CID 647970

IUPAC2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O
InChIInChI=1S/C20H22N6O3S/c1-2-26-19(29)14-8-4-3-7-13(14)15(24-26)11-16(27)21-20-23-22-17(30-20)12-18(28)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,23,27)
InChIKeyBEUJLTWXKNZUTA-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.61
Rot. Bonds6

About 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 647970) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID647970
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O
InChIInChI=1S/C20H22N6O3S/c1-2-26-19(29)14-8-4-3-7-13(14)15(24-26)11-16(27)21-20-23-22-17(30-20)12-18(28)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,23,27)
InChIKeyBEUJLTWXKNZUTA-UHFFFAOYSA-N
XLogP1.61
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 647970) is 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide is CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BEUJLTWXKNZUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-2-26-19(29)14-8-4-3-7-13(14)15(24-26)11-16(27)21-20-23-22-17(30-20)12-18(28)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,23,27).
What are the key properties of 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxophthalazin-1-yl)-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 647970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).