2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

C22H16N4O2S — CID 10222620

IUPAC2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)sn1
InChIInChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-13-26(19-5-3-2-4-17(18)19)12-16-8-6-15(11-23)7-9-16/h2-10,13H,12H2,1H3,(H,24,28)
InChIKeyYQYZQMGAWFNGRU-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.15
Rot. Bonds5

About 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (PubChem CID 10222620) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
PubChem CID10222620
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC Name2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)sn1
InChIInChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-13-26(19-5-3-2-4-17(18)19)12-16-8-6-15(11-23)7-9-16/h2-10,13H,12H2,1H3,(H,24,28)
InChIKeyYQYZQMGAWFNGRU-UHFFFAOYSA-N
XLogP4.15
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-oxazol-5-yl)-2-oxoacetamide
CID 10915982
1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 159566693
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-2-oxo-N-quinolin-6-ylacetamide
CID 23397135
4-[(3-propanoylindol-1-yl)methyl]benzonitrile
CID 955249
2-[3-[(4-cyanophenyl)methyl]-6-nitroindolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 11619203
N-[1-[(4-cyanophenyl)methyl]indol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide
CID 118335610
N-[1-[(4-cyanophenyl)methyl]indol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 118335603
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659
2-[4-(4-cyanophenoxy)phenyl]-N-(3-methyl-1,2-thiazol-5-yl)acetamide
CID 11068060
2-[3-[(5-cyanothiophen-2-yl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 10092750
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (CID 10222620) is 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2cn(Cc3ccc(C#N)cc3)c3ccccc23)sn1.
What is the InChIKey of 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The InChIKey is YQYZQMGAWFNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-13-26(19-5-3-2-4-17(18)19)12-16-8-6-15(11-23)7-9-16/h2-10,13H,12H2,1H3,(H,24,28).
What are the key properties of 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide has a molecular weight of 400.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 10222620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).