N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine

C14H18N4O2S — CID 115305704

IUPACN,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
SMILESCNC1(C)CCN(c2ccc3scnc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O2S/c1-14(15-2)5-7-17(8-6-14)10-3-4-11-12(16-9-21-11)13(10)18(19)20/h3-4,9,15H,5-8H2,1-2H3
InChIKeyCSUSMTVJWLBYAX-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.78
Rot. Bonds3

About N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine

N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine (PubChem CID 115305704) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine.

Molecular Properties

Compound NameN,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
PubChem CID115305704
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
SMILESCNC1(C)CCN(c2ccc3scnc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N4O2S/c1-14(15-2)5-7-17(8-6-14)10-3-4-11-12(16-9-21-11)13(10)18(19)20/h3-4,9,15H,5-8H2,1-2H3
InChIKeyCSUSMTVJWLBYAX-UHFFFAOYSA-N
XLogP2.78
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.78
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 N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine 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-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 107325280
2-[1-(4-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]propanoic acid
CID 116681905
1-(4-fluoro-2-nitrophenyl)-N,4-dimethylpiperidin-4-amine
CID 115305543
4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole
CID 63812336
N-[(2-methylthiolan-2-yl)methyl]-4-nitro-1,3-benzothiazol-5-amine
CID 80724441
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
1-(5-bromo-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115305468
N,4-dimethyl-1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 115305500
5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
CID 63202619
N,4-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 113283121
N-(3-methylcyclohexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451442

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The IUPAC name of N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine (CID 115305704) is N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine.
What is the SMILES notation for N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The canonical SMILES for N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine is CNC1(C)CCN(c2ccc3scnc3c2[N+](=O)[O-])CC1.
What is the InChIKey of N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
The InChIKey is CSUSMTVJWLBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(15-2)5-7-17(8-6-14)10-3-4-11-12(16-9-21-11)13(10)18(19)20/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine?
N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine has a molecular weight of 306.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-1-(4-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine is sourced from PubChem (CID 115305704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).