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

C22H24ClN3O3S — CID 108763482

IUPAC4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccccc1Cl)Nc1nc2ccc(CN3CCOCC3)cc2s1
InChIInChI=1S/C22H24ClN3O3S/c23-17-4-1-2-5-19(17)29-11-3-6-21(27)25-22-24-18-8-7-16(14-20(18)30-22)15-26-9-12-28-13-10-26/h1-2,4-5,7-8,14H,3,6,9-13,15H2,(H,24,25,27)
InChIKeyXOYQFQHUIHYYIX-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.58
Rot. Bonds8

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

4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 108763482) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
PubChem CID108763482
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
SMILESO=C(CCCOc1ccccc1Cl)Nc1nc2ccc(CN3CCOCC3)cc2s1
InChIInChI=1S/C22H24ClN3O3S/c23-17-4-1-2-5-19(17)29-11-3-6-21(27)25-22-24-18-8-7-16(14-20(18)30-22)15-26-9-12-28-13-10-26/h1-2,4-5,7-8,14H,3,6,9-13,15H2,(H,24,25,27)
InChIKeyXOYQFQHUIHYYIX-UHFFFAOYSA-N
XLogP4.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 108740918
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
2-(2-ethylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740818
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]-2-(2-nitrophenoxy)acetamide
CID 108740869
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740858
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenoxy)propanamide
CID 108802384
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
CID 108740850
4-(4-methylphenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740884
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide (CID 108763482) is 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide is O=C(CCCOc1ccccc1Cl)Nc1nc2ccc(CN3CCOCC3)cc2s1.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is XOYQFQHUIHYYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c23-17-4-1-2-5-19(17)29-11-3-6-21(27)25-22-24-18-8-7-16(14-20(18)30-22)15-26-9-12-28-13-10-26/h1-2,4-5,7-8,14H,3,6,9-13,15H2,(H,24,25,27).
What are the key properties of 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide?
4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 445.97 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 108763482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).