N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

C22H19N3O4S — CID 39040767

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3nnc(Cc4ccccc4)s3)c(=O)oc2c1
InChIInChI=1S/C22H19N3O4S/c1-13-16-9-8-15(28-2)11-18(16)29-21(27)17(13)12-19(26)23-22-25-24-20(30-22)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,23,25,26)
InChIKeyOZFYPBQSBZBZDF-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.73
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide (PubChem CID 39040767) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
PubChem CID39040767
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3nnc(Cc4ccccc4)s3)c(=O)oc2c1
InChIInChI=1S/C22H19N3O4S/c1-13-16-9-8-15(28-2)11-18(16)29-21(27)17(13)12-19(26)23-22-25-24-20(30-22)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,23,25,26)
InChIKeyOZFYPBQSBZBZDF-UHFFFAOYSA-N
XLogP3.73
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 52899161
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 7729161
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 42655892
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 75366526
N-(2,4-dimethoxyphenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4893034
N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4838654
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 18103435
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 52905239
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 16604979
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide (CID 39040767) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide is COc1ccc2c(C)c(CC(=O)Nc3nnc(Cc4ccccc4)s3)c(=O)oc2c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
The InChIKey is OZFYPBQSBZBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13-16-9-8-15(28-2)11-18(16)29-21(27)17(13)12-19(26)23-22-25-24-20(30-22)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 39040767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).