3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide

C19H17N3O3S — CID 57257022

IUPAC3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCC(=O)CC(=O)Nc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1
InChIInChI=1S/C19H17N3O3S/c1-12(23)9-17(24)22-19-21-15-8-7-14(11-16(15)26-19)20-18(25)10-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyKFPUXGQNPKIXGB-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.40
Rot. Bonds6

About 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide

3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 57257022) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
PubChem CID57257022
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCC(=O)CC(=O)Nc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1
InChIInChI=1S/C19H17N3O3S/c1-12(23)9-17(24)22-19-21-15-8-7-14(11-16(15)26-19)20-18(25)10-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyKFPUXGQNPKIXGB-UHFFFAOYSA-N
XLogP3.40
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 30515096
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(2-phenylethoxy)butanamide
CID 55832376
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23095842
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 46289672
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 71894065
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide (CID 57257022) is 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide is CC(=O)CC(=O)Nc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1.
What is the InChIKey of 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is KFPUXGQNPKIXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(23)9-17(24)22-19-21-15-8-7-14(11-16(15)26-19)20-18(25)10-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 367.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[6-[(2-phenylacetyl)amino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 57257022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).