2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C26H25N3O2S — CID 53029092

IUPAC2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1
InChIInChI=1S/C26H25N3O2S/c1-3-18-11-13-19(14-12-18)23-16-26(31)29(24-10-5-4-9-22(24)28-23)17-25(30)27-20-7-6-8-21(15-20)32-2/h4-15H,3,16-17H2,1-2H3,(H,27,30)
InChIKeyQOXVSYCDHGSJLE-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.47
Rot. Bonds6

About 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53029092) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53029092
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1
InChIInChI=1S/C26H25N3O2S/c1-3-18-11-13-19(14-12-18)23-16-26(31)29(24-10-5-4-9-22(24)28-23)17-25(30)27-20-7-6-8-21(15-20)32-2/h4-15H,3,16-17H2,1-2H3,(H,27,30)
InChIKeyQOXVSYCDHGSJLE-UHFFFAOYSA-N
XLogP5.47
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53026702
2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342407
N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084815
2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53109283
2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53028982
2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-ethylphenyl)acetamide
CID 53084830
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-(4-bromo-3-methylphenyl)-2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 20952863
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342418
N-(4-chlorophenyl)-2-[4-(4-fluorophenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 46342411
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20952887
N-(2,4-difluorophenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53034434

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53029092) is 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CCc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is QOXVSYCDHGSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-3-18-11-13-19(14-12-18)23-16-26(31)29(24-10-5-4-9-22(24)28-23)17-25(30)27-20-7-6-8-21(15-20)32-2/h4-15H,3,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53029092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).