2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide

C20H20N4O3S — CID 9135297

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O3S/c25-19(21-14-8-10-15(11-9-14)24(26)27)13-23-12-4-3-6-17(23)20-22-16-5-1-2-7-18(16)28-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,21,25)/t17-/m0/s1
InChIKeyRTDYFFUVNVVFFX-KRWDZBQOSA-N
MW396.47 g/mol
LogP4.37
Rot. Bonds5

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 9135297) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID9135297
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O3S/c25-19(21-14-8-10-15(11-9-14)24(26)27)13-23-12-4-3-6-17(23)20-22-16-5-1-2-7-18(16)28-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,21,25)/t17-/m0/s1
InChIKeyRTDYFFUVNVVFFX-KRWDZBQOSA-N
XLogP4.37
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide 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

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 9135283
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 9033786
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide (CID 9135297) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is RTDYFFUVNVVFFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19(21-14-8-10-15(11-9-14)24(26)27)13-23-12-4-3-6-17(23)20-22-16-5-1-2-7-18(16)28-20/h1-2,5,7-11,17H,3-4,6,12-13H2,(H,21,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 9135297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).