2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one

C16H18N4OS — CID 97002310

IUPAC2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one
SMILESCCc1ncc(CNCCn2ncc3ccccc3c2=O)s1
InChIInChI=1S/C16H18N4OS/c1-2-15-18-11-13(22-15)10-17-7-8-20-16(21)14-6-4-3-5-12(14)9-19-20/h3-6,9,11,17H,2,7-8,10H2,1H3
InChIKeyCGOBKOPWYANBMF-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.21
Rot. Bonds6

About 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one

2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one (PubChem CID 97002310) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one
PubChem CID97002310
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one
SMILESCCc1ncc(CNCCn2ncc3ccccc3c2=O)s1
InChIInChI=1S/C16H18N4OS/c1-2-15-18-11-13(22-15)10-17-7-8-20-16(21)14-6-4-3-5-12(14)9-19-20/h3-6,9,11,17H,2,7-8,10H2,1H3
InChIKeyCGOBKOPWYANBMF-UHFFFAOYSA-N
XLogP2.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one (CID 97002310) is 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one is CCc1ncc(CNCCn2ncc3ccccc3c2=O)s1.
What is the InChIKey of 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one?
The InChIKey is CGOBKOPWYANBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-15-18-11-13(22-15)10-17-7-8-20-16(21)14-6-4-3-5-12(14)9-19-20/h3-6,9,11,17H,2,7-8,10H2,1H3.
What are the key properties of 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one?
2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one has a molecular weight of 314.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one is sourced from PubChem (CID 97002310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).