5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide

C26H20N4O2S — CID 44571133

IUPAC5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H20N4O2S/c1-16-23(28-26(33-16)18-9-3-2-4-10-18)25(32)27-19-11-7-8-17(14-19)15-22-20-12-5-6-13-21(20)24(31)30-29-22/h2-14H,15H2,1H3,(H,27,32)(H,30,31)
InChIKeyRQTHPFWQOJVNOJ-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.20
Rot. Bonds5

About 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide

5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 44571133) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID44571133
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC Name5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C26H20N4O2S/c1-16-23(28-26(33-16)18-9-3-2-4-10-18)25(32)27-19-11-7-8-17(14-19)15-22-20-12-5-6-13-21(20)24(31)30-29-22/h2-14H,15H2,1H3,(H,27,32)(H,30,31)
InChIKeyRQTHPFWQOJVNOJ-UHFFFAOYSA-N
XLogP5.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 44571133) is 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide is Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is RQTHPFWQOJVNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S/c1-16-23(28-26(33-16)18-9-3-2-4-10-18)25(32)27-19-11-7-8-17(14-19)15-22-20-12-5-6-13-21(20)24(31)30-29-22/h2-14H,15H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide?
5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44571133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).