2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

C24H22N4O3S — CID 53109283

IUPAC2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-18-10-8-16(9-11-18)21-14-23(30)28(24-20(27-21)7-4-12-25-24)15-22(29)26-17-5-3-6-19(13-17)32-2/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyACLNRYDETKGYOG-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.31
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53109283) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53109283
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-18-10-8-16(9-11-18)21-14-23(30)28(24-20(27-21)7-4-12-25-24)15-22(29)26-17-5-3-6-19(13-17)32-2/h3-13H,14-15H2,1-2H3,(H,26,29)
InChIKeyACLNRYDETKGYOG-UHFFFAOYSA-N
XLogP4.31
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035704
N-(3-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109277
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109295
N-(3-ethylphenyl)-2-[2-(4-methylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035710
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53109253
2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluorophenyl)acetamide
CID 53035815
2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53029092
N-[(2-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035700
2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53035679
N-(3-chloro-4-fluorophenyl)-2-[2-(4-fluorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53035738
2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53035820
2-[2-(3-chlorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-phenylacetamide
CID 53035751

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 53109283) is 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(C2=Nc3cccnc3N(CC(=O)Nc3cccc(SC)c3)C(=O)C2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is ACLNRYDETKGYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-31-18-10-8-16(9-11-18)21-14-23(30)28(24-20(27-21)7-4-12-25-24)15-22(29)26-17-5-3-6-19(13-17)32-2/h3-13H,14-15H2,1-2H3,(H,26,29).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53109283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).