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

C22H22FN3O3S — CID 108740858

IUPAC4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1nc2ccc(CN3CCOCC3)cc2s1
InChIInChI=1S/C22H22FN3O3S/c23-17-4-2-16(3-5-17)19(27)7-8-21(28)25-22-24-18-6-1-15(13-20(18)30-22)14-26-9-11-29-12-10-26/h1-6,13H,7-12,14H2,(H,24,25,28)
InChIKeyYWXNNYCTPOOKDV-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.87
Rot. Bonds7

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

4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide (PubChem CID 108740858) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
PubChem CID108740858
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1nc2ccc(CN3CCOCC3)cc2s1
InChIInChI=1S/C22H22FN3O3S/c23-17-4-2-16(3-5-17)19(27)7-8-21(28)25-22-24-18-6-1-15(13-20(18)30-22)14-26-9-11-29-12-10-26/h1-6,13H,7-12,14H2,(H,24,25,28)
InChIKeyYWXNNYCTPOOKDV-UHFFFAOYSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740884
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 108740918
3,4-difluoro-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740915
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790
4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763482
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]cyclohexanecarboxamide
CID 108763394
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide (CID 108740858) is 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(F)cc1)Nc1nc2ccc(CN3CCOCC3)cc2s1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
The InChIKey is YWXNNYCTPOOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-17-4-2-16(3-5-17)19(27)7-8-21(28)25-22-24-18-6-1-15(13-20(18)30-22)14-26-9-11-29-12-10-26/h1-6,13H,7-12,14H2,(H,24,25,28).
What are the key properties of 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide?
4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide has a molecular weight of 427.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108740858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).