3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide

C25H23N3O3S — CID 46399250

IUPAC3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-25(19-11-4-3-5-12-19,16-23-26-20-13-7-9-15-22(20)32-23)24(29)27(2)17-18-10-6-8-14-21(18)28(30)31/h3-15H,16-17H2,1-2H3
InChIKeyHKXCIZLLANPBBN-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.36
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide

3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide (PubChem CID 46399250) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide
PubChem CID46399250
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H23N3O3S/c1-25(19-11-4-3-5-12-19,16-23-26-20-13-7-9-15-22(20)32-23)24(29)27(2)17-18-10-6-8-14-21(18)28(30)31/h3-15H,16-17H2,1-2H3
InChIKeyHKXCIZLLANPBBN-UHFFFAOYSA-N
XLogP5.36
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide 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

3-(1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 55405785
(2R)-3-(1,3-benzothiazol-2-yl)-N-(cyanomethyl)-N,2-dimethyl-2-phenylpropanamide
CID 52812485
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
N-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanamide
CID 60617359
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenyl-N-pyridin-4-ylpropanamide
CID 43072482
3-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-2-methyl-2-phenylpropanamide
CID 110883737
2-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119723180
(2R)-2-[[3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoyl]amino]propanoic acid
CID 119243708
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide (CID 46399250) is 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)C(C)(Cc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide?
The InChIKey is HKXCIZLLANPBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-25(19-11-4-3-5-12-19,16-23-26-20-13-7-9-15-22(20)32-23)24(29)27(2)17-18-10-6-8-14-21(18)28(30)31/h3-15H,16-17H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide?
3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide has a molecular weight of 445.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N,2-dimethyl-N-[(2-nitrophenyl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 46399250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).