N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide

C19H18N4O5S — CID 22776248

IUPACN-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C19H18N4O5S/c1-2-3-17(24)22-19-21-15-9-4-12(10-16(15)29-19)20-18(25)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,2-3,11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyYKORKUYQUBDQIJ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.96
Rot. Bonds8

About N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide

N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 22776248) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
PubChem CID22776248
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C19H18N4O5S/c1-2-3-17(24)22-19-21-15-9-4-12(10-16(15)29-19)20-18(25)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,2-3,11H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyYKORKUYQUBDQIJ-UHFFFAOYSA-N
XLogP3.96
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22778343
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[2-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]butanamide
CID 1293567

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide (CID 22776248) is N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is YKORKUYQUBDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-2-3-17(24)22-19-21-15-9-4-12(10-16(15)29-19)20-18(25)11-28-14-7-5-13(6-8-14)23(26)27/h4-10H,2-3,11H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 414.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 22776248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).