8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C21H19N3O3S — CID 6625281

IUPAC8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc2c(c1)sc1ncc(C(=O)NCC(C)c3ccccc3)c(=O)n12
InChIInChI=1S/C21H19N3O3S/c1-13(14-6-4-3-5-7-14)11-22-19(25)16-12-23-21-24(20(16)26)17-9-8-15(27-2)10-18(17)28-21/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeyCYCYBYKYIGNDJK-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.45
Rot. Bonds5

About 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 6625281) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID6625281
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc2c(c1)sc1ncc(C(=O)NCC(C)c3ccccc3)c(=O)n12
InChIInChI=1S/C21H19N3O3S/c1-13(14-6-4-3-5-7-14)11-22-19(25)16-12-23-21-24(20(16)26)17-9-8-15(27-2)10-18(17)28-21/h3-10,12-13H,11H2,1-2H3,(H,22,25)
InChIKeyCYCYBYKYIGNDJK-UHFFFAOYSA-N
XLogP3.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 6625281) is 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is COc1ccc2c(c1)sc1ncc(C(=O)NCC(C)c3ccccc3)c(=O)n12.
What is the InChIKey of 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is CYCYBYKYIGNDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(14-6-4-3-5-7-14)11-22-19(25)16-12-23-21-24(20(16)26)17-9-8-15(27-2)10-18(17)28-21/h3-10,12-13H,11H2,1-2H3,(H,22,25).
What are the key properties of 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-oxo-N-(2-phenylpropyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 6625281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).