1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea

C26H22N4OS — CID 19763344

IUPAC1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-c3nc(C)sc32)c1
InChIInChI=1S/C26H22N4OS/c1-16-9-8-12-19(15-16)28-26(31)30-25-24-23(27-17(2)32-24)21-14-7-6-13-20(21)22(29-25)18-10-4-3-5-11-18/h3-15,25H,1-2H3,(H2,28,30,31)
InChIKeyAXJCGJQAHUKZRE-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.10
Rot. Bonds3

About 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea

1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea (PubChem CID 19763344) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea
PubChem CID19763344
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-c3nc(C)sc32)c1
InChIInChI=1S/C26H22N4OS/c1-16-9-8-12-19(15-16)28-26(31)30-25-24-23(27-17(2)32-24)21-14-7-6-13-20(21)22(29-25)18-10-4-3-5-11-18/h3-15,25H,1-2H3,(H2,28,30,31)
InChIKeyAXJCGJQAHUKZRE-UHFFFAOYSA-N
XLogP6.10
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea (CID 19763344) is 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-c3nc(C)sc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea?
The InChIKey is AXJCGJQAHUKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-16-9-8-12-19(15-16)28-26(31)30-25-24-23(27-17(2)32-24)21-14-7-6-13-20(21)22(29-25)18-10-4-3-5-11-18/h3-15,25H,1-2H3,(H2,28,30,31).
What are the key properties of 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea?
1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea has a molecular weight of 438.56 g/mol, XLogP of 6.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2-methyl-6-phenyl-4H-[1,3]thiazolo[5,4-d][2]benzazepin-4-yl)urea is sourced from PubChem (CID 19763344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).