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

C19H19N3O5S — CID 42655892

IUPAC2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3nnc(C4CCCO4)s3)c(=O)oc2c1
InChIInChI=1S/C19H19N3O5S/c1-10-12-6-5-11(25-2)8-15(12)27-18(24)13(10)9-16(23)20-19-22-21-17(28-19)14-4-3-7-26-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23)
InChIKeyRQWLRZSDCNRDJC-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.99
Rot. Bonds5

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

2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 42655892) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID42655892
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc2c(C)c(CC(=O)Nc3nnc(C4CCCO4)s3)c(=O)oc2c1
InChIInChI=1S/C19H19N3O5S/c1-10-12-6-5-11(25-2)8-15(12)27-18(24)13(10)9-16(23)20-19-22-21-17(28-19)14-4-3-7-26-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23)
InChIKeyRQWLRZSDCNRDJC-UHFFFAOYSA-N
XLogP2.99
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide (CID 42655892) is 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc2c(C)c(CC(=O)Nc3nnc(C4CCCO4)s3)c(=O)oc2c1.
What is the InChIKey of 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RQWLRZSDCNRDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10-12-6-5-11(25-2)8-15(12)27-18(24)13(10)9-16(23)20-19-22-21-17(28-19)14-4-3-7-26-14/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,20,22,23).
What are the key properties of 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 42655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).