4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide

C23H25N3O3S — CID 108740884

IUPAC4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-2-5-18(6-3-16)20(27)8-9-22(28)25-23-24-19-7-4-17(14-21(19)30-23)15-26-10-12-29-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,25,28)
InChIKeyCTKOEKXFWABBIY-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.04
Rot. Bonds7

About 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide

4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide (PubChem CID 108740884) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
PubChem CID108740884
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCOCC4)cc3s2)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-2-5-18(6-3-16)20(27)8-9-22(28)25-23-24-19-7-4-17(14-21(19)30-23)15-26-10-12-29-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,25,28)
InChIKeyCTKOEKXFWABBIY-UHFFFAOYSA-N
XLogP4.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740858
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 108740918
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
4-(1,3-dioxoisoindol-2-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763424
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790
3,4-difluoro-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740915
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740892

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide (CID 108740884) is 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2nc3ccc(CN4CCOCC4)cc3s2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The InChIKey is CTKOEKXFWABBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-2-5-18(6-3-16)20(27)8-9-22(28)25-23-24-19-7-4-17(14-21(19)30-23)15-26-10-12-29-13-11-26/h2-7,14H,8-13,15H2,1H3,(H,24,25,28).
What are the key properties of 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide has a molecular weight of 423.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108740884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).