4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide

C21H23N3O2S — CID 2460718

IUPAC4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O2S/c25-20(6-3-7-21-23-18-4-1-2-5-19(18)27-21)22-16-8-10-17(11-9-16)24-12-14-26-15-13-24/h1-2,4-5,8-11H,3,6-7,12-15H2,(H,22,25)
InChIKeyDDJILARLDBTIPY-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.09
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide

4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide (PubChem CID 2460718) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
PubChem CID2460718
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O2S/c25-20(6-3-7-21-23-18-4-1-2-5-19(18)27-21)22-16-8-10-17(11-9-16)24-12-14-26-15-13-24/h1-2,4-5,8-11H,3,6-7,12-15H2,(H,22,25)
InChIKeyDDJILARLDBTIPY-UHFFFAOYSA-N
XLogP4.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide (CID 2460718) is 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide is O=C(CCCc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide?
The InChIKey is DDJILARLDBTIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-20(6-3-7-21-23-18-4-1-2-5-19(18)27-21)22-16-8-10-17(11-9-16)24-12-14-26-15-13-24/h1-2,4-5,8-11H,3,6-7,12-15H2,(H,22,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide?
4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide has a molecular weight of 381.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide is sourced from PubChem (CID 2460718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).