2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide

C22H20N4O4S — CID 1278511

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C22H20N4O4S/c27-19-7-8-20(28)26(19)22-24-17-6-1-14(13-18(17)31-22)21(29)23-15-2-4-16(5-3-15)25-9-11-30-12-10-25/h1-6,13H,7-12H2,(H,23,29)
InChIKeyBKYYYYQXGOETKP-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.04
Rot. Bonds4

About 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 1278511) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID1278511
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C22H20N4O4S/c27-19-7-8-20(28)26(19)22-24-17-6-1-14(13-18(17)31-22)21(29)23-15-2-4-16(5-3-15)25-9-11-30-12-10-25/h1-6,13H,7-12H2,(H,23,29)
InChIKeyBKYYYYQXGOETKP-UHFFFAOYSA-N
XLogP3.04
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 1331519
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 27012493
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
1-(4-acetylphenyl)-3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]urea
CID 126146066
N-(3-methoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 46261522
6-morpholin-4-yl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
CID 24609066
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
CID 35445200
(2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 25439611
N-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]azepane-1-carboxamide
CID 126152037
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide (CID 1278511) is 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is BKYYYYQXGOETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-19-7-8-20(28)26(19)22-24-17-6-1-14(13-18(17)31-22)21(29)23-15-2-4-16(5-3-15)25-9-11-30-12-10-25/h1-6,13H,7-12H2,(H,23,29).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-(4-morpholin-4-ylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 1278511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).